1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 551761
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3ncccc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)11-17-12-18(27-23-17)20(26)24-9-6-15(7-10-24)19(25)22-13-16-5-3-4-8-21-16/h3-5,8,12,14-15H,6-7,9-11,13H2,1-2H3,(H,22,25)
• InChIKey: RPTMWUOCPFKFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-N-(2-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.434649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.179412
• LogD (pH = 7.4): 1.1971637
• Log P: 1.1973952
• 摩尔折射率: 101.6516 cm^3
• 极化性: 38.53696 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -1.48
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6