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

• ChemBase编号: 851151
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4[nH]c5c(c4)cccc5)ccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(C1CCN(CC1)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)30-12-10-18(11-13-30)25(31)27-21-8-5-7-19(14-21)23-15-20-6-3-4-9-22(20)28-23/h3-9,14-15,18,28H,10-13H2,1-2H3,(H,27,31)
• InChIKey: LSZQPWCOIUQMIG-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-4-carboxamide
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-N-[3-(1H-indol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.810924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.140107
• LogD (pH = 7.4): 3.140116
• Log P: 3.1401162
• 摩尔折射率: 128.8724 cm^3
• 极化性: 49.93361 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: 2.76
• LOG S: -7.89
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4