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

• ChemBase编号: 351993
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC(=O)OC)cc1)C1CC1
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H24N2O5/c1-25-17(22)12-20-18(23)13-4-6-15(7-5-13)26-16-8-10-21(11-9-16)19(24)14-2-3-14/h4-7,14,16H,2-3,8-12H2,1H3,(H,20,23)
• InChIKey: QQSKSJNYTPHWKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54726464
• LogD (pH = 7.4): 0.54726493
• Log P: 0.54726493
• 摩尔折射率: 94.4715 cm^3
• 极化性: 36.514194 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.88
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6