N-{2-[(1-cyclohexylpiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 573205
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(CC(C(=O)NCCNC(=O)c2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H30N4O2/c25-19(16-6-4-10-21-14-16)22-11-12-23-20(26)17-7-5-13-24(15-17)18-8-2-1-3-9-18/h4,6,10,14,17-18H,1-3,5,7-9,11-13,15H2,(H,22,25)(H,23,26)
• InChIKey: LEBISPIIEOHGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-cyclohexylpiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(1-cyclohexylpiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: N-(2-{[(1-cyclohexylpiperidin-3-yl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.3
• Polar Surface Area: 74.33 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.820676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1950285
• LogD (pH = 7.4): -1.570339
• Log P: 1.2935563
• Molar Refractivity: 101.8563 cm^3
• Polarizability: 39.32576 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6