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

• ChemBase编号: 717186
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H26ClN3O/c1-26(23(28)22-5-3-2-4-20(22)16-25)17-19-11-14-27(15-12-19)13-10-18-6-8-21(24)9-7-18/h2-9,19H,10-15,17H2,1H3
• InChIKey: OZCVGGQCDHHROJ-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-cyano-N-methylbenzamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-cyano-N-methylbenzamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-cyano-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0140271
• LogD (pH = 7.4): 2.5909808
• Log P: 4.2319202
• 摩尔折射率: 115.0929 cm^3
• 极化性: 43.73929 Å^3
• 极化表面积: 47.34 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: 3.05
• LOG S: -4.96
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 6