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

• ChemBase编号: 328330
• 分子式: C31H44N4O2S
• 平均质量: 536.77166
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-N-methyl-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-N-methyl-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• 别名: N-cyclohexyl-2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-N-methyl-6-[4-(methylthio)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.664362
• LogD (pH = 7.4): 3.023719
• Log P: 5.063654
• 摩尔折射率: 159.9469 cm^3
• 极化性: 62.366985 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.0
• LOG S: -7.37
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6