N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 505406
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cc2c(s1)cccc2)C)CN1CCCCC1=O
• InChI: InChI=1S/C17H20N2O2S/c1-18(17(21)12-19-9-5-4-8-16(19)20)11-14-10-13-6-2-3-7-15(13)22-14/h2-3,6-7,10H,4-5,8-9,11-12H2,1H3
• InChIKey: JNGWXCHRNKHIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.45773
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9399656
• LogD (pH = 7.4): 1.9399656
• Log P: 1.9399656
• 摩尔折射率: 87.1926 cm^3
• 极化性: 34.749947 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4