methyl 4-(3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 443032
• 分子式: C20H28N2O6
• 平均质量: 392.44612
• 单一同位素质量: 392.19473663
• SMILES: N1(C(=O)CCC(=O)OC)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H28N2O6/c1-26-16-9-15(10-17(11-16)27-2)20(25)21-12-14-5-4-8-22(13-14)18(23)6-7-19(24)28-3/h9-11,14H,4-8,12-13H2,1-3H3,(H,21,25)
• InChIKey: MFILOISCZIUFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(3-{[(3,5-dimethoxyphenyl)formamido]methyl}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-(3-{[(3,5-dimethoxybenzoyl)amino]methyl}-1-piperidinyl)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45883408
• LogD (pH = 7.4): 0.45883432
• Log P: 0.45883438
• 摩尔折射率: 103.0634 cm^3
• 极化性: 39.775112 Å^3
• 极化表面积: 94.17 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: 1
• Log P: 1.17
• LOG S: -3.96
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6