1-[(4-chlorophenyl)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 725902
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: N1(C(=O)CCC(C(=O)NCC2(CCN(CC2)C)O)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClN3O3/c1-23-10-8-20(27,9-11-23)14-22-19(26)16-4-7-18(25)24(13-16)12-15-2-5-17(21)6-3-15/h2-3,5-6,16,27H,4,7-14H2,1H3,(H,22,26)
• InChIKey: YVCIDEQVZSJSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[(4-hydroxy-1-methyl-4-piperidinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.233864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4203303
• LogD (pH = 7.4): -0.673007
• Log P: 0.4730115
• 摩尔折射率: 105.6108 cm^3
• 极化性: 41.103912 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.42
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5