1-acetyl-N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)piperidine-4-carboxamide

• ChemBase ID: 599347
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C2CCN(C(=O)C)CC2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)C1CCN(CC1)C(=O)C)C1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c1-16(26)25-13-10-17(11-14-25)21(27)23-15-18-7-6-12-22-20(18)24(2)19-8-4-3-5-9-19/h6-7,12,17,19H,3-5,8-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: ODWWUAFVZRWNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.565804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2174613
• LogD (pH = 7.4): 1.8910655
• Log P: 1.9154805
• Molar Refractivity: 107.5721 cm^3
• Polarizability: 40.99227 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -3.12
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5