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

• ChemBase编号: 363134
• 分子式: C22H26ClFN2O
• 平均质量: 388.9060432
• 单一同位素质量: 388.17176936
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H26ClFN2O/c1-25(22(27)19-6-10-21(24)11-7-19)15-18-3-2-13-26(16-18)14-12-17-4-8-20(23)9-5-17/h4-11,18H,2-3,12-16H2,1H3
• InChIKey: WAOBIZUHEKXKLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.316975
• LogD (pH = 7.4): 2.8667002
• Log P: 4.560083
• 摩尔折射率: 109.4889 cm^3
• 极化性: 41.5607 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: -4.9
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6