N-cyclohexyl-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-N-methyl-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 328330
• Molecular Formular: C31H44N4O2S
• Molecular Mass: 536.77166
• Monoisotopic Mass: 536.31849767
• SMILES: c1(c(nc(c2ccc(SC)cc2)cc1)N1CCC(N2CC(CO)CCC2)CC1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)N(C1CCCCC1)C)c1ccc(cc1)SC
• InChI: InChI=1S/C31H44N4O2S/c1-33(25-8-4-3-5-9-25)31(37)28-14-15-29(24-10-12-27(38-2)13-11-24)32-30(28)34-19-16-26(17-20-34)35-18-6-7-23(21-35)22-36/h10-15,23,25-26,36H,3-9,16-22H2,1-2H3
• InChIKey: HZWSQYVUNPCGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-N-methyl-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-N-methyl-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• Synonyms: N-cyclohexyl-2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-N-methyl-6-[4-(methylthio)phenyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431449
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.664362
• LogD (pH = 7.4): 3.023719
• Log P: 5.063654
• Molar Refractivity: 159.9469 cm^3
• Polarizability: 62.366985 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.0
• LOG S: -7.37
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 6