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

• ChemBase编号: 580800
• 分子式: C23H35ClN2O3
• 平均质量: 422.9886
• 单一同位素质量: 422.23362067
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C1CCCCCCC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCCCCCC1
• InChI: InChI=1S/C23H35ClN2O3/c1-28-16-13-25-23(27)18-9-10-22(21(24)17-18)29-20-11-14-26(15-12-20)19-7-5-3-2-4-6-8-19/h9-10,17,19-20H,2-8,11-16H2,1H3,(H,25,27)
• InChIKey: NAIJRGQGVFEVTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.65985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.715055
• LogD (pH = 7.4): 1.7229527
• Log P: 4.162174
• 摩尔折射率: 118.0119 cm^3
• 极化性: 45.953434 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: 4.69
• LOG S: -5.33
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6