N-benzyl-N-methyl-3-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]propanamide

• ChemBase编号: 433855
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)C(=O)c1ccccc1
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)C(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-25(18-20-8-4-2-5-9-20)22(27)13-12-19-14-16-26(17-15-19)24(29)23(28)21-10-6-3-7-11-21/h2-11,19H,12-18H2,1H3
• InChIKey: CIFBIYMFHQQFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]propanamide
• 别名: N-benzyl-N-methyl-3-{1-[oxo(phenyl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2020602
• LogD (pH = 7.4): 3.2020605
• Log P: 3.2020605
• 摩尔折射率: 113.6575 cm^3
• 极化性: 43.753582 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.17
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7