N-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 615422
• 分子式: C20H24N2O5S2
• 平均质量: 436.54496
• 单一同位素质量: 436.11266388
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H24N2O5S2/c1-13-8-19(14(2)28-13)29(24,25)22-7-3-4-15(11-22)10-21-20(23)16-5-6-17-18(9-16)27-12-26-17/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3,(H,21,23)
• InChIKey: FCAFQXPCCTXPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[(2,5-dimethyl-3-thienyl)sulfonyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1083817
• LogD (pH = 7.4): 3.108382
• Log P: 3.108382
• 摩尔折射率: 111.2099 cm^3
• 极化性: 43.111496 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.67
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4