N-(6-chloro-2-methylpyridin-3-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 753261
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-12-14(5-6-16(19)21-12)22-18(25)23-10-7-13(8-11-23)17(24)15-4-2-3-9-20-15/h2-6,9,13,17,24H,7-8,10-11H2,1H3,(H,22,25)
• InChIKey: FROXBCKXLJDICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-2-methylpyridin-3-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(6-chloro-2-methylpyridin-3-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.273534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5921897
• LogD (pH = 7.4): 1.6409053
• Log P: 1.6415716
• 摩尔折射率: 97.9129 cm^3
• 极化性: 36.95983 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.73
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3