1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 516915
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Cc1ccccn1
• InChI: InChI=1S/C17H20N2O2S/c20-16(12-14-4-1-2-8-18-14)19-9-6-13(7-10-19)17(21)15-5-3-11-22-15/h1-5,8,11,13,17,21H,6-7,9-10,12H2
• InChIKey: YITMYMJZTHJRBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-(pyridin-2-yl)ethanone
• 别名: [1-(pyridin-2-ylacetyl)piperidin-4-yl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8681281
• LogD (pH = 7.4): 1.8950087
• Log P: 1.8953635
• 摩尔折射率: 86.1673 cm^3
• 极化性: 33.510822 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 1.13
• LOG S: -1.17
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4