3-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 367221
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H27N3O4/c1-14-20(15(2)28-23-14)21(26)24-11-9-16(10-12-24)7-8-19(25)22-17-5-4-6-18(13-17)27-3/h4-6,13,16H,7-12H2,1-3H3,(H,22,25)
• InChIKey: QYLBCLREOAPRPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9496173
• LogD (pH = 7.4): 1.9496263
• Log P: 1.9496266
• 摩尔折射率: 108.4115 cm^3
• 极化性: 40.02571 Å^3
• 极化表面积: 84.67 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: 1.9
• LOG S: -5.58
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5