N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 339563
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c2c(sc1)CCCC2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C20H26N4OS/c1-23-9-11-24(12-10-23)19-15(5-4-8-21-19)13-22-20(25)17-14-26-18-7-3-2-6-16(17)18/h4-5,8,14H,2-3,6-7,9-13H2,1H3,(H,22,25)
• InChIKey: DQNPBYKREZTQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.215232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4736632
• LogD (pH = 7.4): 3.1599667
• Log P: 3.4691193
• 摩尔折射率: 107.8071 cm^3
• 极化性: 39.977642 Å^3
• 极化表面积: 48.47 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: 2.68
• LOG S: -4.46
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4