N-[2-chloro-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 817923
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: C(=O)(N1C(c2ncccc2)CCCC1)Nc1cc(C(=O)NC)ccc1Cl
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCCCC1c1ccccn1)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-21-18(25)13-8-9-14(20)16(12-13)23-19(26)24-11-5-3-7-17(24)15-6-2-4-10-22-15/h2,4,6,8-10,12,17H,3,5,7,11H2,1H3,(H,21,25)(H,23,26)
• InChIKey: OUAVNXHCYNQWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-chloro-5-(methylcarbamoyl)phenyl]-2-(pyridin-2-yl)piperidine-1-carboxamide
• 别名: N-{2-chloro-5-[(methylamino)carbonyl]phenyl}-2-pyridin-2-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.865462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6394875
• LogD (pH = 7.4): 2.6535225
• Log P: 2.6537187
• 摩尔折射率: 101.9918 cm^3
• 极化性: 38.2574 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.03
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3