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

• ChemBase编号: 787493
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(scc(c1)CN1CCC(CC1)c1ccncc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C17H20N2OS/c1-13(20)17-10-14(12-21-17)11-19-8-4-16(5-9-19)15-2-6-18-7-3-15/h2-3,6-7,10,12,16H,4-5,8-9,11H2,1H3
• InChIKey: PLCPQKRTMRYRTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33663958
• LogD (pH = 7.4): 2.0872557
• Log P: 2.4386883
• 摩尔折射率: 86.5221 cm^3
• 极化性: 33.188786 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 1.38
• LOG S: -0.26
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4