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

• ChemBase编号: 689014
• 分子式: C22H28ClN3O
• 平均质量: 385.93022
• 单一同位素质量: 385.19209021
• SMILES: C(=O)(c1cnc(cc1)C)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc(nc1)C)C
• InChI: InChI=1S/C22H28ClN3O/c1-17-5-8-20(14-24-17)22(27)25(2)15-19-4-3-12-26(16-19)13-11-18-6-9-21(23)10-7-18/h5-10,14,19H,3-4,11-13,15-16H2,1-2H3
• InChIKey: JESXHZMGGJXDQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07207463
• LogD (pH = 7.4): 1.6589018
• Log P: 3.3310785
• 摩尔折射率: 111.7071 cm^3
• 极化性: 42.774616 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6