N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 422409
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2sc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C25H29N3O2S/c1-25(2,30)12-11-20-9-10-21(31-20)17-28-13-5-6-18(16-28)15-26-24(29)23-14-19-7-3-4-8-22(19)27-23/h3-4,7-10,14,18,27,30H,5-6,13,15-17H2,1-2H3,(H,26,29)
• InChIKey: IERODDQSPCVRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-[(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.348465
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.90427285
• LogD (pH = 7.4): 2.6577172
• Log P: 3.7687287
• 摩尔折射率: 123.9588 cm^3
• 极化性: 49.033676 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.08
• LOG S: -6.75
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 7