3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 511112
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C24H33N3O4/c1-17-22(18(2)31-26-17)10-12-24(29)27-13-5-7-19(16-27)9-11-23(28)25-15-20-6-4-8-21(14-20)30-3/h4,6,8,14,19H,5,7,9-13,15-16H2,1-3H3,(H,25,28)
• InChIKey: VPAQMZLIICZKLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.475572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.159165
• LogD (pH = 7.4): 2.1592183
• Log P: 2.159219
• 摩尔折射率: 120.0411 cm^3
• 极化性: 45.746185 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.75
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8