1-[(4-chlorophenyl)methyl]-6-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 710398
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNc1cnccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCNc1cccnc1
• InChI: InChI=1S/C20H23ClN4O2/c21-17-6-3-15(4-7-17)13-25-14-16(5-8-19(25)26)20(27)24-11-10-23-18-2-1-9-22-12-18/h1-4,6-7,9,12,16,23H,5,8,10-11,13-14H2,(H,24,27)
• InChIKey: AEHVVCXYFJZITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-6-oxo-N-[2-(3-pyridinylamino)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.828909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99287575
• LogD (pH = 7.4): 1.2639828
• Log P: 1.2693652
• 摩尔折射率: 106.1037 cm^3
• 极化性: 40.30472 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.27
• LOG S: -3.56
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7