N-[3-(1H-indol-2-yl)phenyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 334680
• 分子式: C26H25N3O2S
• 平均质量: 443.5606
• 单一同位素质量: 443.16674806
• SMILES: C(=O)(c1c(ccs1)C)N1CC(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1sccc1C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H25N3O2S/c1-17-11-13-32-24(17)26(31)29-12-5-8-20(16-29)25(30)27-21-9-4-7-18(14-21)23-15-19-6-2-3-10-22(19)28-23/h2-4,6-7,9-11,13-15,20,28H,5,8,12,16H2,1H3,(H,27,30)
• InChIKey: QTDAJFSMWHQWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760919
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.0268493
• LogD (pH = 7.4): 5.0268493
• Log P: 5.0268493
• 摩尔折射率: 129.4663 cm^3
• 极化性: 50.862328 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 5.0
• LOG S: -7.75
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4