3-chloro-4-({1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 459727
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3c(ccc(c3)C)C)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C24H31ClN2O3/c1-17-4-5-18(2)20(14-17)16-27-11-8-21(9-12-27)30-23-7-6-19(15-22(23)25)24(28)26-10-13-29-3/h4-7,14-15,21H,8-13,16H2,1-3H3,(H,26,28)
• InChIKey: DJQCVWNPEFABJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(2,5-dimethylbenzyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1433779
• LogD (pH = 7.4): 2.8217785
• Log P: 4.225082
• 摩尔折射率: 122.4907 cm^3
• 极化性: 46.906147 Å^3
• 极化表面积: 50.8 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: 4.54
• LOG S: -5.65
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7