1-(2-methoxyethyl)-N-[(1-methylpiperidin-4-yl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 459170
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C23H35N3O3/c1-24-11-8-20(9-12-24)17-26(13-10-19-6-4-3-5-7-19)23(28)21-16-22(27)25(18-21)14-15-29-2/h3-7,20-21H,8-18H2,1-2H3
• InChIKey: JXSZQAKXMLWFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[(1-methylpiperidin-4-yl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[(1-methylpiperidin-4-yl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[(1-methyl-4-piperidinyl)methyl]-5-oxo-N-(2-phenylethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -2.0601315
• LogD (pH = 7.4): -0.44558346
• Log P: 1.116694
• 摩尔折射率: 115.5363 cm^3
• 极化性: 44.8124 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.06
• LOG S: -1.13
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0