5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 778782
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCCC1c1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O4/c29-23-8-10-25(27-23,15-18-6-7-21-22(14-18)32-17-31-21)11-9-24(30)28-13-2-1-5-20(28)19-4-3-12-26-16-19/h3-4,6-7,12,14,16,20H,1-2,5,8-11,13,15,17H2,(H,27,29)
• InChIKey: QZLZUWQNVPPIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-{3-oxo-3-[2-(3-pyridinyl)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.830247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0326974
• LogD (pH = 7.4): 2.1003418
• Log P: 2.101295
• 摩尔折射率: 118.3747 cm^3
• 极化性: 46.393764 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.01
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6