4-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 764521
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(c1c(O)cncc1)N1CCC(CC1)(CO)CC
• Canonical SMILES: CCC1(CO)CCN(CC1)C(=O)c1ccncc1O
• InChI: InChI=1S/C14H20N2O3/c1-2-14(10-17)4-7-16(8-5-14)13(19)11-3-6-15-9-12(11)18/h3,6,9,17-18H,2,4-5,7-8,10H2,1H3
• InChIKey: YRVCZISQSPYHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 4-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]pyridin-3-ol
• 别名: 4-{[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.3892775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9887476
• LogD (pH = 7.4): 0.7045087
• Log P: 1.0012304
• 摩尔折射率: 72.2952 cm^3
• 极化性: 27.520416 Å^3
• 极化表面积: 73.66 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: 0.73
• LOG S: -1.75
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3