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

• ChemBase编号: 865262
• 分子式: C19H26ClN3O5S
• 平均质量: 443.94484
• 单一同位素质量: 443.12816963
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CCN(C(=O)C)CC3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H26ClN3O5S/c1-14(24)21-9-11-22(12-10-21)19(25)15-3-4-18(17(20)13-15)28-16-5-7-23(8-6-16)29(2,26)27/h3-4,13,16H,5-12H2,1-2H3
• InChIKey: MJLUXRXEIBQGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45963532
• LogD (pH = 7.4): -0.45963517
• Log P: -0.45963517
• 摩尔折射率: 109.8424 cm^3
• 极化性: 43.033722 Å^3
• 极化表面积: 87.23 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: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.11
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3