N-({1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 682355
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2nc(sc2)CC)CCC1
• Canonical SMILES: CCc1scc(n1)CN1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N4OS/c1-2-20-23-17(14-27-20)13-25-9-5-6-15(12-25)11-22-21(26)19-10-16-7-3-4-8-18(16)24-19/h3-4,7-8,10,14-15,24H,2,5-6,9,11-13H2,1H3,(H,22,26)
• InChIKey: FGCQMHGMSGHCCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-({1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1458182
• LogD (pH = 7.4): 2.656437
• Log P: 2.8836272
• 摩尔折射率: 109.5338 cm^3
• 极化性: 43.02785 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6