2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(4-methylphenyl)methyl]benzamide

• ChemBase编号: 821756
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: c1(C(=O)NCc2ccc(cc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ccc(cc1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H25ClN2O3/c1-15-3-5-17(6-4-15)14-24-22(27)20-13-18(23)7-8-21(20)28-19-9-11-25(12-10-19)16(2)26/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: CWTDCSREPGFPJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.69099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9855304
• LogD (pH = 7.4): 2.9855304
• Log P: 2.9855306
• 摩尔折射率: 110.6772 cm^3
• 极化性: 42.27701 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5