5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-2-one

• ChemBase编号: 575551
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H31N3O3/c1-21(14-17-3-4-18-19(13-17)27-16-26-18)6-5-20(25)24(15-21)12-11-23-9-7-22(2)8-10-23/h3-4,13H,5-12,14-16H2,1-2H3
• InChIKey: PDMBPYQXTXQFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7722923
• LogD (pH = 7.4): 1.0016948
• Log P: 1.8989793
• 摩尔折射率: 105.1574 cm^3
• 极化性: 41.376198 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.89
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5