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

• ChemBase编号: 526310
• 分子式: C32H37F3N4O3
• 平均质量: 582.6563896
• 单一同位素质量: 582.28177572
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCc1c(C(F)(F)F)cccc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCc1ccccc1C(F)(F)F)c1ccccc1OC
• InChI: InChI=1S/C32H37F3N4O3/c1-42-29-11-5-3-9-25(29)28-13-12-26(31(41)36-19-23-8-2-4-10-27(23)32(33,34)35)30(37-28)38-17-14-24(15-18-38)39-16-6-7-22(20-39)21-40/h2-5,8-13,22,24,40H,6-7,14-21H2,1H3,(H,36,41)
• InChIKey: QCNIULMKCJOLLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.129404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4834673
• LogD (pH = 7.4): 2.8223572
• Log P: 4.8571405
• 摩尔折射率: 158.3266 cm^3
• 极化性: 60.181927 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.33
• LOG S: -7.57
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 7