2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(4-fluorophenyl)ethyl]-5-methoxybenzamide

• ChemBase编号: 587181
• 分子式: C25H29FN2O4
• 平均质量: 440.5071632
• 单一同位素质量: 440.21113564
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(c1ccc(cc1)F)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H29FN2O4/c1-16(17-5-7-19(26)8-6-17)27-24(29)22-15-21(31-2)9-10-23(22)32-20-11-13-28(14-12-20)25(30)18-3-4-18/h5-10,15-16,18,20H,3-4,11-14H2,1-2H3,(H,27,29)
• InChIKey: OGPCAAPBIGIPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(4-fluorophenyl)ethyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(4-fluorophenyl)ethyl]-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[1-(4-fluorophenyl)ethyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.815029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0494661
• LogD (pH = 7.4): 3.0494664
• Log P: 3.0494664
• 摩尔折射率: 119.3288 cm^3
• 极化性: 45.641647 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.8
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6