methyl 4-(3-{2-[(3,5-dimethoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 492488
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C21H30N2O6/c1-27-17-11-16(12-18(13-17)28-2)22-19(24)7-6-15-5-4-10-23(14-15)20(25)8-9-21(26)29-3/h11-13,15H,4-10,14H2,1-3H3,(H,22,24)
• InChIKey: WDFNYKLXBPAUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{2-[(3,5-dimethoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(3-{2-[(3,5-dimethoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-(3-{3-[(3,5-dimethoxyphenyl)amino]-3-oxopropyl}-1-piperidinyl)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 13.436076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2910143
• LogD (pH = 7.4): 1.2910141
• Log P: 1.2910146
• 摩尔折射率: 108.6064 cm^3
• 极化性: 41.8051 Å^3
• 极化表面积: 94.17 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: 1
• Log P: 1.87
• LOG S: -4.28
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7