1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 342993
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)c2sc3c(c2)CCCCC3)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc2c(s1)CCCCC2)NC1CC1
• InChI: InChI=1S/C18H25N3O2S/c22-17(20-13-6-7-13)14-11-19-8-9-21(14)18(23)16-10-12-4-2-1-3-5-15(12)24-16/h10,13-14,19H,1-9,11H2,(H,20,22)
• InChIKey: JCKSMXLNVYSIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-N-cyclopropylpiperazine-2-carboxamide
• 别名: N-cyclopropyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.052032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67787206
• LogD (pH = 7.4): 2.0833504
• Log P: 2.2496912
• 摩尔折射率: 94.3564 cm^3
• 极化性: 36.185135 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.22
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3