2-[(1-acetylpiperidin-4-yl)oxy]-N-benzyl-5-chloro-N-(2-hydroxyethyl)benzamide

• ChemBase编号: 410548
• 分子式: C23H27ClN2O4
• 平均质量: 430.92448
• 单一同位素质量: 430.16593503
• SMILES: c1(C(=O)N(Cc2ccccc2)CCO)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: OCCN(C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C23H27ClN2O4/c1-17(28)25-11-9-20(10-12-25)30-22-8-7-19(24)15-21(22)23(29)26(13-14-27)16-18-5-3-2-4-6-18/h2-8,15,20,27H,9-14,16H2,1H3
• InChIKey: BZGPGUBSFYAZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-benzyl-5-chloro-N-(2-hydroxyethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-benzyl-5-chloro-N-(2-hydroxyethyl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-benzyl-5-chloro-N-(2-hydroxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0056832
• LogD (pH = 7.4): 2.0056832
• Log P: 2.0056832
• 摩尔折射率: 116.825 cm^3
• 极化性: 44.830353 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.53
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7