methyl 2-[(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}phenyl)formamido]acetate

• ChemBase编号: 752633
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCC(=O)OC)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC(=O)OC
• InChI: InChI=1S/C19H26N2O6/c1-25-12-9-17(22)21-10-7-16(8-11-21)27-15-5-3-14(4-6-15)19(24)20-13-18(23)26-2/h3-6,16H,7-13H2,1-2H3,(H,20,24)
• InChIKey: WZKQLQBRDHMTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• IUPAC传统名: methyl 2-[(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• 别名: methyl N-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.988493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16964023
• LogD (pH = 7.4): -0.16964008
• Log P: -0.16964006
• 摩尔折射率: 98.2251 cm^3
• 极化性: 37.95949 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: 0.25
• LOG S: -3.23
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7