3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 474323
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H28N4O3/c1-3-18-20(15(2)28-24-18)21(27)25-11-8-16(9-12-25)6-7-19(26)23-14-17-5-4-10-22-13-17/h4-5,10,13,16H,3,6-9,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: PHKCYFHEDPEDKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.810819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2245197
• LogD (pH = 7.4): 1.2960521
• Log P: 1.297066
• 摩尔折射率: 107.4725 cm^3
• 极化性: 40.29265 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -4.36
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6