3-chloro-4-[(1-cyclohexylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 772462
• 分子式: C21H31ClN2O3
• 平均质量: 394.93544
• 单一同位素质量: 394.20232054
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C1CCCCC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H31ClN2O3/c1-26-14-11-23-21(25)16-7-8-20(19(22)15-16)27-18-9-12-24(13-10-18)17-5-3-2-4-6-17/h7-8,15,17-18H,2-6,9-14H2,1H3,(H,23,25)
• InChIKey: BXODXEHPKWOKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cyclohexylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-[(1-cyclohexylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-[(1-cyclohexyl-4-piperidinyl)oxy]-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13748677
• LogD (pH = 7.4): 1.0590211
• Log P: 3.2730367
• 摩尔折射率: 108.8099 cm^3
• 极化性: 42.276485 Å^3
• 极化表面积: 50.8 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: 3.57
• LOG S: -5.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6