[2-(4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethyl]dimethylamine

• ChemBase编号: 508263
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(C(=O)C2CN(Cc3ccc(cc3)OCCN(C)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1ccc(cc1)OCCN(C)C
• InChI: InChI=1S/C25H34N2O4/c1-26(2)14-15-31-21-9-7-19(8-10-21)17-27-13-5-6-20(18-27)25(28)23-12-11-22(29-3)16-24(23)30-4/h7-12,16,20H,5-6,13-15,17-18H2,1-4H3
• InChIKey: CYLIEGYCQGEHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• IUPAC传统名: [2-(4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• 别名: (2,4-dimethoxyphenyl)(1-{4-[2-(dimethylamino)ethoxy]benzyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.2086
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8305007
• LogD (pH = 7.4): 1.5652667
• Log P: 3.4435306
• 摩尔折射率: 124.0544 cm^3
• 极化性: 48.26745 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.4
• LOG S: -1.88
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7