ethyl 4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 392414
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)scc2c1CCCC2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C21H31N3O3S/c1-2-27-21(26)23-12-10-22(11-13-23)17-7-5-9-24(14-17)20(25)19-18-8-4-3-6-16(18)15-28-19/h15,17H,2-14H2,1H3
• InChIKey: JVZYBRBKVLMTJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2972422
• LogD (pH = 7.4): 3.1366107
• Log P: 3.1706958
• 摩尔折射率: 111.2257 cm^3
• 极化性: 42.404633 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.63
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2