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

• ChemBase编号: 390867
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H31N3O4/c1-2-25-15-16(12-21(25)27)14-24-22(28)18-4-3-5-20(13-18)30-19-8-10-26(11-9-19)23(29)17-6-7-17/h3-5,13,16-17,19H,2,6-12,14-15H2,1H3,(H,24,28)
• InChIKey: UEMQLZGTTRTTBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4126898
• LogD (pH = 7.4): 0.41269028
• Log P: 0.4126903
• 摩尔折射率: 113.5612 cm^3
• 极化性: 43.56094 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.2
• LOG S: -3.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6