4-(pyridin-2-yl)-N-{4-[(4-{[4-(pyridin-2-yl)piperazine-1-carbonyl]amino}cyclohexyl)methyl]cyclohexyl}piperazine-1-carboxamide

• ChemBase ID: 295464
• Molecular Formular: C33H48N8O2
• Molecular Mass: 588.78662
• Monoisotopic Mass: 588.39002282
• SMILES: c1ccnc(c1)N1CCN(CC1)C(=O)NC1CCC(CC1)CC1CCC(CC1)NC(=O)N1CCN(CC1)c1ccccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)NC1CCC(CC1)CC1CCC(CC1)NC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C33H48N8O2/c42-32(40-21-17-38(18-22-40)30-5-1-3-15-34-30)36-28-11-7-26(8-12-28)25-27-9-13-29(14-10-27)37-33(43)41-23-19-39(20-24-41)31-6-2-4-16-35-31/h1-6,15-16,26-29H,7-14,17-25H2,(H,36,42)(H,37,43)
• InChIKey: MFZFHMUKPPIBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-{4-[(4-{[4-(pyridin-2-yl)piperazine-1-carbonyl]amino}cyclohexyl)methyl]cyclohexyl}piperazine-1-carboxamide
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-[4-({4-[4-(pyridin-2-yl)piperazine-1-carbonylamino]cyclohexyl}methyl)cyclohexyl]piperazine-1-carboxamide
• Synonyms: Methylenebis(cyclohexylisocyanate), GC standard derivative; N,N'-(Methylenedi-4,1-cyclohexanediyl)bis[4-(2-pyridinyl)-1-piperazinecarboxamide]; N,N'-(亚甲基二-4,1-环己胺二基)双[4-(2-吡啶基)-1-哌嗪酰胺]

Database IDs

• CAS Number: 337511-95-2
• MDL Number: MFCD00064823
• PubChem SID: 180680995
• PubChem CID: 3309663

CALCULATED PROPERTIES

• Acid pKa: 15.001578
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3746681
• LogD (pH = 7.4): 4.0248537
• Log P: 4.108723
• Molar Refractivity: 169.7982 cm^3
• Polarizability: 64.54192 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 220°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A