2-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 629076
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)Nc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Nc1cccnc1
• InChI: InChI=1S/C19H23N3O2/c23-18-10-7-15(8-11-18)6-9-17-5-1-2-13-22(17)19(24)21-16-4-3-12-20-14-16/h3-4,7-8,10-12,14,17,23H,1-2,5-6,9,13H2,(H,21,24)
• InChIKey: UKLKUBLJDQFFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: 2-[2-(4-hydroxyphenyl)ethyl]-N-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.504315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.145741
• LogD (pH = 7.4): 3.1676452
• Log P: 3.1713612
• 摩尔折射率: 94.9959 cm^3
• 极化性: 35.961914 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.32
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4