3-(4-methoxy-3,5-dimethylbenzoyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 590078
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: c1(C(=O)C2CN(Cc3cc(c(c(c3)OC)OC)OC)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H33NO5/c1-16-10-20(11-17(2)24(16)30-5)23(27)19-8-7-9-26(15-19)14-18-12-21(28-3)25(31-6)22(13-18)29-4/h10-13,19H,7-9,14-15H2,1-6H3
• InChIKey: CCGKQFCYXOUTRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(3,4,5-trimethoxybenzyl)-3-piperidinyl]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): 2.320534
• LogD (pH = 7.4): 3.9502835
• Log P: 4.2940574
• 摩尔折射率: 122.5809 cm^3
• 极化性: 47.26268 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.8
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4