3,4-dimethoxy-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 715693
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)C2CN(Cc3c(c(ccn3)OC)OC)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C23H30N2O4/c1-15-11-18(12-16(2)22(15)28-4)21(26)17-7-6-10-25(13-17)14-19-23(29-5)20(27-3)8-9-24-19/h8-9,11-12,17H,6-7,10,13-14H2,1-5H3
• InChIKey: AYBPDIPBUMANGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3,4-dimethoxy-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: {1-[(3,4-dimethoxypyridin-2-yl)methyl]piperidin-3-yl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.731
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4298272
• LogD (pH = 7.4): 3.2796974
• Log P: 3.3155282
• 摩尔折射率: 113.4386 cm^3
• 极化性: 43.84576 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.31
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7