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

• ChemBase编号: 828878
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4[nH]c5c(c4)cccc5)ccc3)CCC2)c(occ1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccoc1C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H25N3O3/c1-17-22(11-13-32-17)26(31)29-12-5-8-20(16-29)25(30)27-21-9-4-7-18(14-21)24-15-19-6-2-3-10-23(19)28-24/h2-4,6-7,9-11,13-15,20,28H,5,8,12,16H2,1H3,(H,27,30)
• InChIKey: SMYYTNSHEBBJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-(2-methyl-3-furoyl)-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): 3.9403534
• LogD (pH = 7.4): 3.9403534
• Log P: 3.9403536
• 摩尔折射率: 125.1983 cm^3
• 极化性: 49.06954 Å^3
• 极化表面积: 78.34 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: 3
• 质子供体: 2
• Log P: 4.4
• LOG S: -6.83
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4