4-[(1-acetylpiperidin-4-yl)oxy]-N-[(4-chlorophenyl)methyl]-3-methoxybenzamide

• ChemBase编号: 865249
• 分子式: C22H25ClN2O4
• 平均质量: 416.8979
• 单一同位素质量: 416.15028497
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3ccc(Cl)cc3)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN2O4/c1-15(26)25-11-9-19(10-12-25)29-20-8-5-17(13-21(20)28-2)22(27)24-14-16-3-6-18(23)7-4-16/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: JSTKKKFSJGMNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(4-chlorophenyl)methyl]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-[(4-chlorophenyl)methyl]-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-(4-chlorobenzyl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.669126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3144376
• LogD (pH = 7.4): 2.3144379
• Log P: 2.3144379
• 摩尔折射率: 112.0992 cm^3
• 极化性: 43.050568 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5