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

• ChemBase编号: 424741
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H33N3O3/c1-22(15-18-4-5-19-20(14-18)28-17-27-19)7-6-21(26)25(16-22)9-3-8-24-12-10-23(2)11-13-24/h4-5,14H,3,6-13,15-17H2,1-2H3
• InChIKey: ARAWJSKNTSQOON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8884749
• LogD (pH = 7.4): 0.86942786
• Log P: 1.9589391
• 摩尔折射率: 110.0228 cm^3
• 极化性: 43.21724 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 2.3
• LOG S: -4.42
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6