N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(pyridin-3-yl)acetamide

• ChemBase编号: 749999
• 分子式: C22H28ClN3O
• 平均质量: 385.93022
• 单一同位素质量: 385.19209021
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C22H28ClN3O/c1-25(22(27)14-19-4-2-11-24-15-19)16-20-5-3-12-26(17-20)13-10-18-6-8-21(23)9-7-18/h2,4,6-9,11,15,20H,3,5,10,12-14,16-17H2,1H3
• InChIKey: CAXKDSLQROFMCV-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-methyl-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(pyridin-3-yl)acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(3-pyridinyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.79

JChem

• 摩尔折射率: 111.167 cm^3
• 极化性: 43.066235 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1512393
• LogD (pH = 7.4): 1.4701846
• Log P: 3.1798737