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

• ChemBase编号: 666047
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H20N2OS/c1-13(20)17-9-14(12-21-17)11-19-8-3-2-6-16(19)15-5-4-7-18-10-15/h4-5,7,9-10,12,16H,2-3,6,8,11H2,1H3
• InChIKey: ODZUDGOMBPGABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-{4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913742
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.358554
• LogD (pH = 7.4): 2.675113
• Log P: 2.8021054
• 摩尔折射率: 86.1613 cm^3
• 极化性: 33.26415 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: 1.73
• LOG S: -0.56
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4