4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide

• ChemBase编号: 336919
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: N1(C(=O)CC(C1)CN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C)CC
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C24H33N3O4/c1-3-26-16-17(14-22(26)28)15-25(2)23(29)18-6-8-20(9-7-18)31-21-10-12-27(13-11-21)24(30)19-4-5-19/h6-9,17,19,21H,3-5,10-16H2,1-2H3
• InChIKey: KXLGEJJCQRDPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6363659
• LogD (pH = 7.4): 0.63636637
• Log P: 0.63636637
• 摩尔折射率: 118.4579 cm^3
• 极化性: 45.39631 Å^3
• 极化表面积: 70.16 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: 0.12
• LOG S: -2.58
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6