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

• ChemBase编号: 533950
• 分子式: C24H31ClN2O4
• 平均质量: 446.96694
• 单一同位素质量: 446.19723516
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ccc(cc3)OCC)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C24H31ClN2O4/c1-3-30-20-7-4-18(5-8-20)17-27-13-10-21(11-14-27)31-23-9-6-19(16-22(23)25)24(28)26-12-15-29-2/h4-9,16,21H,3,10-15,17H2,1-2H3,(H,26,28)
• InChIKey: AXGAAVSWUHMFHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8598073
• LogD (pH = 7.4): 2.630441
• Log P: 3.397376
• 摩尔折射率: 123.6201 cm^3
• 极化性: 47.74493 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.29
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7