3-(3,4-dimethoxybenzoyl)-1-[(2,6-dimethoxyphenyl)methyl]piperidine

• ChemBase编号: 549413
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(CN2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C23H29NO5/c1-26-19-8-5-9-20(27-2)18(19)15-24-12-6-7-17(14-24)23(25)16-10-11-21(28-3)22(13-16)29-4/h5,8-11,13,17H,6-7,12,14-15H2,1-4H3
• InChIKey: VWVHGJTXMWFBDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-[(2,6-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-[(2,6-dimethoxyphenyl)methyl]piperidine
• 别名: [1-(2,6-dimethoxybenzyl)-3-piperidinyl](3,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.540379
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4464214
• LogD (pH = 7.4): 3.0029407
• Log P: 3.2672148
• 摩尔折射率: 112.4985 cm^3
• 极化性: 43.731697 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: -2.61
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4