1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 623701
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: c1(C(=O)C2CN(Cc3cc4c(c(c3)OC)OCO4)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C24H29NO5/c1-15-8-19(9-16(2)23(15)28-4)22(26)18-6-5-7-25(13-18)12-17-10-20(27-3)24-21(11-17)29-14-30-24/h8-11,18H,5-7,12-14H2,1-4H3
• InChIKey: AUDCTNDKRBMVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: {1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.731825
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2977545
• LogD (pH = 7.4): 3.9103775
• Log P: 4.2326336
• 摩尔折射率: 115.4214 cm^3
• 极化性: 44.69219 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.06
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4