N-[1-(cyclohexylmethyl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 823963
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: C(=O)(c1cnccc1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N3O/c22-18(16-8-4-10-19-12-16)20-17-9-5-11-21(14-17)13-15-6-2-1-3-7-15/h4,8,10,12,15,17H,1-3,5-7,9,11,13-14H2,(H,20,22)
• InChIKey: BHVFIIIAAKLUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]pyridine-3-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8049133
• LogD (pH = 7.4): 0.7620057
• Log P: 2.4283822
• Molar Refractivity: 88.8515 cm^3
• Polarizability: 34.431755 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -3.42
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4