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

• ChemBase编号: 363094
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(scc(c1)CN1CC(C(=O)c2ncccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H20N2O2S/c1-13(21)17-9-14(12-23-17)10-20-8-4-5-15(11-20)18(22)16-6-2-3-7-19-16/h2-3,6-7,9,12,15H,4-5,8,10-11H2,1H3
• InChIKey: IXMUCFWSTINRTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.786957
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3986509
• LogD (pH = 7.4): 2.471775
• Log P: 2.5366066
• 摩尔折射率: 91.4095 cm^3
• 极化性: 35.172714 Å^3
• 极化表面积: 50.27 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.27
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5