methyl 4-[(2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}phenyl)formamido]butanoate

• ChemBase编号: 419416
• 分子式: C20H28N2O6
• 平均质量: 392.44612
• 单一同位素质量: 392.19473663
• SMILES: c1(C(=O)NCCCC(=O)OC)c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCCCC(=O)OC
• InChI: InChI=1S/C20H28N2O6/c1-26-14-18(23)22-12-9-15(10-13-22)28-17-7-4-3-6-16(17)20(25)21-11-5-8-19(24)27-2/h3-4,6-7,15H,5,8-14H2,1-2H3,(H,21,25)
• InChIKey: BKSMSJLDETYKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}phenyl)formamido]butanoate
• IUPAC传统名: methyl 4-[(2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}phenyl)formamido]butanoate
• 别名: methyl 4-[(2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 14.138066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11902104
• LogD (pH = 7.4): 0.119021066
• Log P: 0.11902114
• 摩尔折射率: 102.9801 cm^3
• 极化性: 39.79222 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: 0.64
• LOG S: -3.61
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8