4-methoxy-N-(2-methoxyethyl)-2-[(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 346685
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2ccc(cc2)C(C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(cc1)C(C)C)OC
• InChI: InChI=1S/C26H36N2O4/c1-19(2)21-7-5-20(6-8-21)18-28-14-11-22(12-15-28)32-25-17-23(31-4)9-10-24(25)26(29)27-13-16-30-3/h5-10,17,19,22H,11-16,18H2,1-4H3,(H,27,29)
• InChIKey: QUQIIEROAQJUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-[(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 2-({1-[(4-isopropylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(4-isopropylbenzyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8463975
• LogD (pH = 7.4): 2.6051376
• Log P: 3.6815326
• 摩尔折射率: 128.2575 cm^3
• 极化性: 49.456215 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.18
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7