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

• ChemBase编号: 629198
• 分子式: C22H34ClN3O2
• 平均质量: 407.97726
• 单一同位素质量: 407.23395502
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H34ClN3O2/c1-24(22(28)17-26-14-9-21(27)10-15-26)16-19-7-12-25(13-8-19)11-6-18-2-4-20(23)5-3-18/h2-5,19,21,27H,6-17H2,1H3
• InChIKey: FMCJJYBORPIZNJ-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-(4-hydroxypiperidin-1-yl)-N-methylacetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-2-(4-hydroxy-1-piperidinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.179248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3059068
• LogD (pH = 7.4): -0.17326425
• Log P: 1.7312077
• 摩尔折射率: 115.8541 cm^3
• 极化性: 44.998604 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.62
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7