2-(4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 337862
• 分子式: C19H28ClN3O5S
• 平均质量: 445.96072
• 单一同位素质量: 445.14381969
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CCN(CC3)CCO)cc2)Cl)CC1)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H28ClN3O5S/c1-29(26,27)23-6-4-16(5-7-23)28-18-3-2-15(14-17(18)20)19(25)22-10-8-21(9-11-22)12-13-24/h2-3,14,16,24H,4-13H2,1H3
• InChIKey: ACPJDBXRCWVIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)ethanol
• 别名: 2-[4-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5566131
• LogD (pH = 7.4): -0.44804782
• Log P: -0.3766315
• 摩尔折射率: 111.8635 cm^3
• 极化性: 43.9421 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.72
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5