N-[2-(3-chlorophenyl)ethyl]-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide

• ChemBase编号: 313739
• 分子式: C32H39ClN4O3
• 平均质量: 563.13006
• 单一同位素质量: 562.27106881
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCCc1cc(Cl)ccc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCCc1cccc(c1)Cl)c1ccccc1OC
• InChI: InChI=1S/C32H39ClN4O3/c1-40-30-10-3-2-9-27(30)29-12-11-28(32(39)34-16-13-23-6-4-8-25(33)20-23)31(35-29)36-18-14-26(15-19-36)37-17-5-7-24(21-37)22-38/h2-4,6,8-12,20,24,26,38H,5,7,13-19,21-22H2,1H3,(H,34,39)
• InChIKey: JEQISFWJTCWHEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.214952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4982736
• LogD (pH = 7.4): 2.8370914
• Log P: 4.871998
• 摩尔折射率: 161.9127 cm^3
• 极化性: 62.959965 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: 5.29
• LOG S: -7.8
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 8