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

• ChemBase编号: 488808
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C22H32N2O6/c1-28-18-8-7-17(19(13-18)29-2)14-23-20(25)9-6-16-5-4-12-24(15-16)21(26)10-11-22(27)30-3/h7-8,13,16H,4-6,9-12,14-15H2,1-3H3,(H,23,25)
• InChIKey: JKYRIJSRAWITKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.411215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99791896
• LogD (pH = 7.4): 0.99791914
• Log P: 0.99791914
• 摩尔折射率: 111.6606 cm^3
• 极化性: 43.646133 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.68
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8