N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 584305
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4[nH]c5c(c4)cccc5)ccc3)CCC2)c(nco1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ocnc1C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H24N4O3/c1-16-23(32-15-26-16)25(31)29-11-5-8-19(14-29)24(30)27-20-9-4-7-17(12-20)22-13-18-6-2-3-10-21(18)28-22/h2-4,6-7,9-10,12-13,15,19,28H,5,8,11,14H2,1H3,(H,27,30)
• InChIKey: RLRLEUCEANGGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5938094
• LogD (pH = 7.4): 2.5938091
• Log P: 2.5938094
• 摩尔折射率: 122.7136 cm^3
• 极化性: 48.17048 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -6.68
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4