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

• ChemBase编号: 551436
• 分子式: C21H25N3O3S2
• 平均质量: 431.5715
• 单一同位素质量: 431.13373368
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H25N3O3S2/c1-14-10-20(15(2)28-14)29(26,27)24-9-5-6-16(13-24)12-22-21(25)19-11-17-7-3-4-8-18(17)23-19/h3-4,7-8,10-11,16,23H,5-6,9,12-13H2,1-2H3,(H,22,25)
• InChIKey: WGUIIMPVXFKGTN-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)-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-({1-[(2,5-dimethyl-3-thienyl)sulfonyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5039115
• LogD (pH = 7.4): 3.5039077
• Log P: 3.5039117
• 摩尔折射率: 116.407 cm^3
• 极化性: 45.75989 Å^3
• 极化表面积: 82.27 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: 2
• Log P: 3.99
• LOG S: -6.13
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4