1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one

• ChemBase编号: 353809
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)CC1=CCNCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CC1=CCNCC1
• InChI: InChI=1S/C20H28N2O2/c23-19-8-5-16(6-9-19)4-7-18-3-1-2-14-22(18)20(24)15-17-10-12-21-13-11-17/h5-6,8-10,18,21,23H,1-4,7,11-15H2
• InChIKey: PNUWILWXTYSTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-(1,2,3,6-tetrahydropyridin-4-yl)ethanone
• 别名: 4-{2-[1-(1,2,3,6-tetrahydropyridin-4-ylacetyl)piperidin-2-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.248449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6573179
• LogD (pH = 7.4): 0.38851064
• Log P: 1.8052195
• 摩尔折射率: 97.7237 cm^3
• 极化性: 37.75426 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.73
• LOG S: -2.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5