2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(propan-2-yloxy)ethyl]benzamide

• ChemBase编号: 684064
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCOC(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCOC(C)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H32N2O5/c1-15(2)28-13-10-23-21(25)19-14-18(27-3)6-7-20(19)29-17-8-11-24(12-9-17)22(26)16-4-5-16/h6-7,14-17H,4-5,8-13H2,1-3H3,(H,23,25)
• InChIKey: PPKDNBXTNOUHAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.696825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4921235
• LogD (pH = 7.4): 1.4921236
• Log P: 1.4921238
• 摩尔折射率: 110.2919 cm^3
• 极化性: 42.612713 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.59
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7