5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-2,2-dimethylpropyl)-5-methylpiperidin-2-one

• ChemBase编号: 521377
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CC(COC)(C)C
• Canonical SMILES: COCC(CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C20H29NO4/c1-19(2,13-23-4)11-21-12-20(3,8-7-18(21)22)10-15-5-6-16-17(9-15)25-14-24-16/h5-6,9H,7-8,10-14H2,1-4H3
• InChIKey: UAQHBUFDRLPDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-2,2-dimethylpropyl)-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-2,2-dimethylpropyl)-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxy-2,2-dimethylpropyl)-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0178738
• LogD (pH = 7.4): 3.0178745
• Log P: 3.0178745
• 摩尔折射率: 95.7564 cm^3
• 极化性: 37.90642 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.25
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6