N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2,6-dimethoxy-N-methylpyridine-3-carboxamide

• ChemBase编号: 337364
• 分子式: C23H30ClN3O3
• 平均质量: 431.9556
• 单一同位素质量: 431.19756952
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H30ClN3O3/c1-26(23(28)20-8-9-21(29-2)25-22(20)30-3)16-18-11-14-27(15-12-18)13-10-17-4-6-19(24)7-5-17/h4-9,18H,10-16H2,1-3H3
• InChIKey: XPAJVGUMYHHAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2,6-dimethoxy-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2,6-dimethoxy-N-methylpyridine-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-2,6-dimethoxy-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81382805
• LogD (pH = 7.4): 2.3907845
• Log P: 4.0317245
• 摩尔折射率: 120.7678 cm^3
• 极化性: 46.06705 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.71
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6