N-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 775786
• 分子式: C19H23N5O3S
• 平均质量: 401.48262
• 单一同位素质量: 401.15216062
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O3S/c1-23-12-18(21-13-23)28(26,27)24-8-4-5-14(11-24)10-20-19(25)17-9-15-6-2-3-7-16(15)22-17/h2-3,6-7,9,12-14,22H,4-5,8,10-11H2,1H3,(H,20,25)
• InChIKey: XJSSFDSCJABMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(1-methylimidazol-4-ylsulfonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1306721
• LogD (pH = 7.4): 1.1313983
• Log P: 1.1314117
• 摩尔折射率: 107.3536 cm^3
• 极化性: 42.161034 Å^3
• 极化表面积: 100.09 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: 2
• Log P: 1.32
• LOG S: -3.25
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4