N-(2-chloropyridin-3-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 786108
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2c(nccc2)Cl)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1cccnc1Cl
• InChI: InChI=1S/C16H20ClN5O2/c1-21-10-7-19-15(21)13(23)11-4-8-22(9-5-11)16(24)20-12-3-2-6-18-14(12)17/h2-3,6-7,10-11,13,23H,4-5,8-9H2,1H3,(H,20,24)
• InChIKey: ILYFNBBSSRYSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloropyridin-3-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloropyridin-3-yl)-4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-(2-chloropyridin-3-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.271427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46187773
• LogD (pH = 7.4): 0.81668985
• Log P: 0.82477444
• 摩尔折射率: 93.179 cm^3
• 极化性: 34.72527 Å^3
• 极化表面积: 83.28 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: 0.3
• LOG S: -3.32
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3