N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 477491
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)C(C(=O)N(CC2CCN(CC2)CCOC)C)CCN1c1ccccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1CCN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C21H31N3O3/c1-22(16-17-8-11-23(12-9-17)14-15-27-2)20(25)19-10-13-24(21(19)26)18-6-4-3-5-7-18/h3-7,17,19H,8-16H2,1-2H3
• InChIKey: HZCXOUDNDJZOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0800905
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.988219
• LogD (pH = 7.4): -0.32350156
• Log P: 1.117545
• 摩尔折射率: 106.1521 cm^3
• 极化性: 41.119297 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6