2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 642376
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2ncccc2O)CC1)O
• Canonical SMILES: Oc1cccnc1C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C16H20N4O3/c1-19-10-7-18-15(19)14(22)11-4-8-20(9-5-11)16(23)13-12(21)3-2-6-17-13/h2-3,6-7,10-11,14,21-22H,4-5,8-9H2,1H3
• InChIKey: CKRXWXUJRFLPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 2-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}carbonyl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5398245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3085911
• LogD (pH = 7.4): 0.42918903
• Log P: 0.54121816
• 摩尔折射率: 84.4605 cm^3
• 极化性: 32.034466 Å^3
• 极化表面积: 91.48 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: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.8
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3