3-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 837023
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)NC(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-13-15-7-2-3-8-16(15)22-18(13)19(24)21-14-6-4-10-23(12-14)20(25)17-9-5-11-26-17/h2-3,5,7-9,11,14,22H,4,6,10,12H2,1H3,(H,21,24)
• InChIKey: VZRZPVPPDMHYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 3-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-indole-2-carboxamide
• 别名: 3-methyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.550777
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0579057
• LogD (pH = 7.4): 3.0579057
• Log P: 3.057906
• 摩尔折射率: 103.1002 cm^3
• 极化性: 39.705853 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.73
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3