1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}azepane

• ChemBase编号: 411892
• 分子式: C19H27ClN2O4S
• 平均质量: 414.94668
• 单一同位素质量: 414.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CCCCCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H27ClN2O4S/c1-27(24,25)22-12-8-16(9-13-22)26-18-7-6-15(14-17(18)20)19(23)21-10-4-2-3-5-11-21/h6-7,14,16H,2-5,8-13H2,1H3
• InChIKey: IZXRYCHAAMLORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}azepane
• IUPAC传统名: 1-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}azepane
• 别名: 1-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7612855
• LogD (pH = 7.4): 1.7612858
• Log P: 1.7612858
• 摩尔折射率: 106.2641 cm^3
• 极化性: 41.74866 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.92
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3