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

• ChemBase编号: 833200
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ccc(C#C)cc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C24H27ClN2O3/c1-3-18-4-6-19(7-5-18)17-27-13-10-21(11-14-27)30-23-9-8-20(16-22(23)25)24(28)26-12-15-29-2/h1,4-9,16,21H,10-15,17H2,2H3,(H,26,28)
• InChIKey: QSALTVMBXQISJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(4-ethynylbenzyl)-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): 0.683326
• LogD (pH = 7.4): 2.4571764
• Log P: 3.3490746
• 摩尔折射率: 117.5806 cm^3
• 极化性: 45.953606 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: 3.86
• LOG S: -5.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8