ethyl 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 345615
• 分子式: C24H35NO4S
• 平均质量: 433.604
• 单一同位素质量: 433.22867961
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc2c(s1)CCCCC2)CC1CCCCO1
• InChI: InChI=1S/C24H35NO4S/c1-2-28-23(27)24(17-19-9-6-7-15-29-19)11-13-25(14-12-24)22(26)21-16-18-8-4-3-5-10-20(18)30-21/h16,19H,2-15,17H2,1H3
• InChIKey: WQTVUWDMWJXVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9063587
• LogD (pH = 7.4): 4.9063587
• Log P: 4.9063587
• 摩尔折射率: 119.3347 cm^3
• 极化性: 45.953495 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -6.08
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4