4-chloro-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide

• ChemBase编号: 536615
• 分子式: C22H26ClFN2O
• 平均质量: 388.9060432
• 单一同位素质量: 388.17176936
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C22H26ClFN2O/c1-25(22(27)19-5-7-20(23)8-6-19)16-18-10-13-26(14-11-18)12-9-17-3-2-4-21(24)15-17/h2-8,15,18H,9-14,16H2,1H3
• InChIKey: VVHRMXPNMGMMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 4-chloro-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• 别名: 4-chloro-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5893443
• LogD (pH = 7.4): 3.3276942
• Log P: 4.518526
• 摩尔折射率: 109.5877 cm^3
• 极化性: 41.569546 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6