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

• ChemBase编号: 727611
• 分子式: C20H29ClN2O4S
• 平均质量: 428.97326
• 单一同位素质量: 428.1536561
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CCCCCCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H29ClN2O4S/c1-28(25,26)23-13-9-17(10-14-23)27-19-8-7-16(15-18(19)21)20(24)22-11-5-3-2-4-6-12-22/h7-8,15,17H,2-6,9-14H2,1H3
• InChIKey: UIRVOEDUAAYSJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 43.580154 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2058542
• LogD (pH = 7.4): 2.2058544
• Log P: 2.2058544
• 摩尔折射率: 110.8651 cm^3

Provided by Chembridge

• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.08