3-(3,4-dimethoxybenzoyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine

• ChemBase编号: 827144
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)COC)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H31NO5/c1-27-16-20-12-17(7-9-21(20)28-2)14-25-11-5-6-19(15-25)24(26)18-8-10-22(29-3)23(13-18)30-4/h7-10,12-13,19H,5-6,11,14-16H2,1-4H3
• InChIKey: ASKWYPXFBXZFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidine
• 别名: (3,4-dimethoxyphenyl){1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}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): 1.0687037
• LogD (pH = 7.4): 2.7882376
• Log P: 3.3006628
• 摩尔折射率: 117.6024 cm^3
• 极化性: 45.58221 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.73
• LOG S: -2.8
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5