3-(3,4-dimethoxybenzoyl)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidine

• ChemBase编号: 628474
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)COCC)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H33NO5/c1-5-31-17-21-13-18(8-10-22(21)28-2)15-26-12-6-7-20(16-26)25(27)19-9-11-23(29-3)24(14-19)30-4/h8-11,13-14,20H,5-7,12,15-17H2,1-4H3
• InChIKey: PUQOKVBXGZGCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidine
• 别名: (3,4-dimethoxyphenyl){1-[3-(ethoxymethyl)-4-methoxybenzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4255347
• LogD (pH = 7.4): 3.1450624
• Log P: 3.6574707
• 摩尔折射率: 122.351 cm^3
• 极化性: 47.423466 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 16.540422

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.38
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5