1-[(4-chlorophenyl)methyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 598797
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccncc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCCc1ccncc1
• InChI: InChI=1S/C21H24ClN3O2/c22-19-6-3-17(4-7-19)14-25-15-18(5-8-20(25)26)21(27)24-11-1-2-16-9-12-23-13-10-16/h3-4,6-7,9-10,12-13,18H,1-2,5,8,11,14-15H2,(H,24,27)
• InChIKey: FIRPBQDOHWLAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-6-oxo-N-[3-(4-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.869451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3358688
• LogD (pH = 7.4): 2.450826
• Log P: 2.4525692
• 摩尔折射率: 105.7895 cm^3
• 极化性: 40.991066 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.35
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7