N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 363531
• 分子式: C23H37N3OS
• 平均质量: 403.62438
• 单一同位素质量: 403.26573382
• SMILES: c1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)scc2c1CCCC2
• Canonical SMILES: CCN(C(=O)c1scc2c1CCCC2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H37N3OS/c1-3-25(23(27)22-21-7-5-4-6-19(21)17-28-22)16-18-8-14-26(15-9-18)20-10-12-24(2)13-11-20/h17-18,20H,3-16H2,1-2H3
• InChIKey: HMJXASZFIMPGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5773714
• LogD (pH = 7.4): 0.74906856
• Log P: 3.5073948
• 摩尔折射率: 119.7707 cm^3
• 极化性: 45.673733 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.84
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4