N-benzyl-3-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase编号: 442263
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)CCc1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C24H33N3O3/c1-18-22(19(2)30-25-18)10-12-24(29)27-15-13-20(14-16-27)9-11-23(28)26(3)17-21-7-5-4-6-8-21/h4-8,20H,9-17H2,1-3H3
• InChIKey: PGZUBKVDHZOKKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4625585
• LogD (pH = 7.4): 2.462612
• Log P: 2.4626126
• 摩尔折射率: 118.5516 cm^3
• 极化性: 45.057323 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -4.51
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8