2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2R)-1-hydroxypropan-2-yl]-5-methoxybenzamide

• ChemBase编号: 467617
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(C(=O)N[C@@H](CO)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: OC[C@H](NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C20H28N2O5/c1-13(12-23)21-19(24)17-11-16(26-2)5-6-18(17)27-15-7-9-22(10-8-15)20(25)14-3-4-14/h5-6,11,13-15,23H,3-4,7-10,12H2,1-2H3,(H,21,24)/t13-/m1/s1
• InChIKey: GAZDHOKXMYEUJZ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2R)-1-hydroxypropan-2-yl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2R)-1-hydroxypropan-2-yl]-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(1R)-2-hydroxy-1-methylethyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.786592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49218905
• LogD (pH = 7.4): 0.49218917
• Log P: 0.49218935
• 摩尔折射率: 100.7921 cm^3
• 极化性: 38.87381 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 0.37
• LOG S: -2.26
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7