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

• ChemBase编号: 596064
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(c1c(O)cncc1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Oc1cnccc1C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H19N3O3/c21-16-11-19-7-3-15(16)17(22)20-8-4-14(5-9-20)23-12-13-2-1-6-18-10-13/h1-3,6-7,10-11,14,21H,4-5,8-9,12H2
• InChIKey: BDUMESKQPNGKON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3915367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.794177
• LogD (pH = 7.4): 0.56968844
• Log P: 0.8679873
• 摩尔折射率: 85.685 cm^3
• 极化性: 32.59385 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.67
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4