2-(2-hydroxyethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 358408
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N1C(CCO)CCCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c23-13-10-15-6-3-4-12-22(15)19(24)21-17-8-1-2-9-18(17)25-16-7-5-11-20-14-16/h1-2,5,7-9,11,14-15,23H,3-4,6,10,12-13H2,(H,21,24)
• InChIKey: AQUKQUPKCHQBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(2-hydroxyethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• 别名: 2-(2-hydroxyethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8408873
• LogD (pH = 7.4): 1.8867246
• Log P: 1.8873684
• 摩尔折射率: 96.4449 cm^3
• 极化性: 36.717464 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.52
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5