ethyl 4-(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 538266
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C22H33N3O3S/c1-2-28-22(27)24-13-11-23(12-14-24)18-8-6-10-25(16-18)21(26)20-15-17-7-4-3-5-9-19(17)29-20/h15,18H,2-14,16H2,1H3
• InChIKey: RECPFKAKZQMDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-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): 2.898646
• LogD (pH = 7.4): 3.7156951
• Log P: 3.747704
• 摩尔折射率: 115.7648 cm^3
• 极化性: 44.243572 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: 4.39
• LOG S: -5.1
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2