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

• ChemBase编号: 703868
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCc1ccc(cc1)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1ccc(cc1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C26H32N2O4/c1-18-3-5-19(6-4-18)11-14-27-25(29)23-17-22(31-2)9-10-24(23)32-21-12-15-28(16-13-21)26(30)20-7-8-20/h3-6,9-10,17,20-21H,7-8,11-16H2,1-2H3,(H,27,29)
• InChIKey: PSYWBIBZUOSLJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.72405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2922719
• LogD (pH = 7.4): 3.2922719
• Log P: 3.292272
• 摩尔折射率: 124.4898 cm^3
• 极化性: 47.722244 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.21
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7