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

• ChemBase编号: 448499
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCC(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C22H32N2O6/c1-28-18-12-17(13-19(14-18)29-2)23-20(25)10-9-16-6-5-11-24(15-16)21(26)7-4-8-22(27)30-3/h12-14,16H,4-11,15H2,1-3H3,(H,23,25)
• InChIKey: KIYRLGPGAWYYEG-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.7355828
• LogD (pH = 7.4): 1.7355828
• Log P: 1.7355832
• 摩尔折射率: 113.2074 cm^3
• 极化性: 43.638145 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: 2.09
• LOG S: -4.68
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8