1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 508159
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)Cc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H24N2O2/c23-19-10-7-16(8-11-19)6-9-18-5-1-2-13-22(18)20(24)14-17-4-3-12-21-15-17/h3-4,7-8,10-12,15,18,23H,1-2,5-6,9,13-14H2
• InChIKey: QXXSBWRXBCJTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 4-{2-[1-(pyridin-3-ylacetyl)piperidin-2-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0169256
• LogD (pH = 7.4): 3.0934827
• Log P: 3.098002
• 摩尔折射率: 94.586 cm^3
• 极化性: 36.67997 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -3.12
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5