1-[(4-chlorophenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 429518
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncccc2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCc1ccccn1
• InChI: InChI=1S/C19H20ClN3O2/c20-16-7-4-14(5-8-16)12-23-13-15(6-9-18(23)24)19(25)22-11-17-3-1-2-10-21-17/h1-5,7-8,10,15H,6,9,11-13H2,(H,22,25)
• InChIKey: SKNGRPHVXUWHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-6-oxo-N-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.435862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7828288
• LogD (pH = 7.4): 1.8005794
• Log P: 1.8008113
• 摩尔折射率: 95.9113 cm^3
• 极化性: 37.31399 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.7
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5