N-({1-[2-(carbamoylamino)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)cyclohexanecarboxamide

• ChemBase ID: 779929
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: C(=O)(NCC1=CCN(CC1)CCNC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)NCCN1CCC(=CC1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C16H28N4O2/c17-16(22)18-8-11-20-9-6-13(7-10-20)12-19-15(21)14-4-2-1-3-5-14/h6,14H,1-5,7-12H2,(H,19,21)(H3,17,18,22)
• InChIKey: ANYMMVOIZLYPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(carbamoylamino)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-({1-[2-(carbamoylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)cyclohexanecarboxamide
• Synonyms: N-[(1-{2-[(aminocarbonyl)amino]ethyl}-1,2,3,6-tetrahydropyridin-4-yl)methyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176885
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8302258
• LogD (pH = 7.4): -0.13734697
• Log P: 0.3108958
• Molar Refractivity: 87.5232 cm^3
• Polarizability: 33.58758 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.35
• LOG S: -1.75
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6