3-(3,4-dimethoxybenzoyl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine

• ChemBase编号: 568825
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: C(=O)(C1CN(Cc2cc(cc(c2)OC)OC)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H29NO5/c1-26-19-10-16(11-20(13-19)27-2)14-24-9-5-6-18(15-24)23(25)17-7-8-21(28-3)22(12-17)29-4/h7-8,10-13,18H,5-6,9,14-15H2,1-4H3
• InChIKey: KDBNLRTYARXGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
• 别名: [1-(3,5-dimethoxybenzyl)-3-piperidinyl](3,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.540422
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1839392
• LogD (pH = 7.4): 2.857079
• Log P: 3.2672148
• 摩尔折射率: 112.4985 cm^3
• 极化性: 43.731277 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: 4.04
• LOG S: -2.57
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4