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

• ChemBase编号: 326660
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCC(=O)OC)ccc2)CC1)C1CC1
• Canonical SMILES: COC(=O)CNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H24N2O5/c1-25-17(22)12-20-18(23)14-3-2-4-16(11-14)26-15-7-9-21(10-8-15)19(24)13-5-6-13/h2-4,11,13,15H,5-10,12H2,1H3,(H,20,23)
• InChIKey: NAYYEBVXSPWXRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.525303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5472647
• LogD (pH = 7.4): 0.54726493
• Log P: 0.54726493
• 摩尔折射率: 94.4715 cm^3
• 极化性: 36.514786 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: -3.92
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6