N-{1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl}-N-(pyridin-2-yl)cyclohexanecarboxamide

• ChemBase ID: 74150
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: N1(CCN(c2ccccc2OC)CC1)CC(C)N(c1ncccc1)C(=O)C1CCCCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC(N(C(=O)C1CCCCC1)c1ccccn1)C
• InChI: InChI=1S/C26H36N4O2/c1-21(20-28-16-18-29(19-17-28)23-12-6-7-13-24(23)32-2)30(25-14-8-9-15-27-25)26(31)22-10-4-3-5-11-22/h6-9,12-15,21-22H,3-5,10-11,16-20H2,1-2H3
• InChIKey: MDUDKPOIYPKKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl}-N-(pyridin-2-yl)cyclohexanecarboxamide
• IUPAC Traditional name: N-{1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl}-N-(pyridin-2-yl)cyclohexanecarboxamide
• Synonyms: N-[2-[4-(2-Methoxyphenyl)piperizino]-1-methylethyl]-N-pyrid-2-ylcyclohexanecarboxamide; N-{2-[4-(2-methoxyphenyl)piperazino]-1-methylethyl}-N-pyridin-2-ylcyclohexanecarboxamide

Database IDs

• CAS Number: 302900-97-6
• MDL Number: MFCD01566906
• PubChem SID: 162039069
• PubChem CID: 609668

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0283036
• LogD (pH = 7.4): 4.4222164
• Log P: 4.5810976
• Molar Refractivity: 128.8454 cm^3
• Polarizability: 49.73784 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-91°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%