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

• ChemBase编号: 624767
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4[nH]c5c(c4)cccc5)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c(C)onc1C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H26N4O3/c1-16-24(17(2)33-29-16)26(32)30-12-6-9-20(15-30)25(31)27-21-10-5-8-18(13-21)23-14-19-7-3-4-11-22(19)28-23/h3-5,7-8,10-11,13-14,20,28H,6,9,12,15H2,1-2H3,(H,27,31)
• InChIKey: IKJJLXBFQRNKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-N-[3-(1H-indol-2-yl)phenyl]-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): 3.2960143
• LogD (pH = 7.4): 3.2960234
• Log P: 3.2960236
• 摩尔折射率: 128.7184 cm^3
• 极化性: 49.9336 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: 3.76
• LOG S: -7.3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4