1-{3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 469549
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCN1CCCC1=O
• InChI: InChI=1S/C21H28N2O4/c1-21(13-16-5-6-17-18(12-16)27-15-26-17)8-3-10-23(14-21)20(25)7-11-22-9-2-4-19(22)24/h5-6,12H,2-4,7-11,13-15H2,1H3
• InChIKey: JMUJNACRGOXZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 1-{3-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7944179
• LogD (pH = 7.4): 1.7944182
• Log P: 1.7944182
• 摩尔折射率: 101.0288 cm^3
• 极化性: 39.549885 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.54
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5