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

• ChemBase编号: 407116
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: c1(C(=O)N(C(C)C)CCO)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: OCCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)C(C)C
• InChI: InChI=1S/C22H32N2O5/c1-15(2)24(12-13-25)22(27)19-14-18(28-3)6-7-20(19)29-17-8-10-23(11-9-17)21(26)16-4-5-16/h6-7,14-17,25H,4-5,8-13H2,1-3H3
• InChIKey: CDZWORRGYZMOST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0726731
• LogD (pH = 7.4): 1.0726733
• Log P: 1.0726733
• 摩尔折射率: 110.4374 cm^3
• 极化性: 42.54175 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -3.02
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6