N-(1-benzothiophen-5-ylmethyl)-1-cyclopropanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 613050
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(N1CCC(C(=O)NCc2cc3c(scc3)cc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C19H22N2O2S/c22-18(14-5-8-21(9-6-14)19(23)15-2-3-15)20-12-13-1-4-17-16(11-13)7-10-24-17/h1,4,7,10-11,14-15H,2-3,5-6,8-9,12H2,(H,20,22)
• InChIKey: PSNDOPSXMQPOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-1-cyclopropanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-1-cyclopropanecarbonylpiperidine-4-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-1-(cyclopropylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.611461
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2872016
• LogD (pH = 7.4): 2.2872021
• Log P: 2.2872021
• 摩尔折射率: 94.712 cm^3
• 极化性: 37.700443 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.49
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4