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

• ChemBase编号: 822402
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CC(=O)OC)C)cc1)C1CC1
• Canonical SMILES: COC(=O)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C20H26N2O5/c1-21(13-18(23)26-2)19(24)14-5-7-16(8-6-14)27-17-9-11-22(12-10-17)20(25)15-3-4-15/h5-8,15,17H,3-4,9-13H2,1-2H3
• InChIKey: BPPYBDZZMHKOSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7709407
• LogD (pH = 7.4): 0.770941
• Log P: 0.770941
• 摩尔折射率: 99.3682 cm^3
• 极化性: 38.3459 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 0.16
• LOG S: -2.83
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6