2-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 624837
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(c1ncccc1O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H19N3O3/c21-15-6-2-8-19-16(15)17(22)20-9-3-5-14(11-20)23-12-13-4-1-7-18-10-13/h1-2,4,6-8,10,14,21H,3,5,9,11-12H2
• InChIKey: XKFOBLOQTZVLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.522956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6461302
• LogD (pH = 7.4): 1.4724146
• Log P: 1.7112405
• 摩尔折射率: 85.0922 cm^3
• 极化性: 32.599133 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: 0.88
• LOG S: -0.94
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4