N-{[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 853446
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C26H29N3O3/c1-3-23-24(18(2)32-28-23)26(31)29-15-7-8-19(17-29)16-27-25(30)22-13-11-21(12-14-22)20-9-5-4-6-10-20/h4-6,9-14,19H,3,7-8,15-17H2,1-2H3,(H,27,30)
• InChIKey: DQQUUSBPFQBRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7008255
• LogD (pH = 7.4): 3.7008326
• Log P: 3.7008326
• 摩尔折射率: 126.0914 cm^3
• 极化性: 48.20648 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.61
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5