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

• ChemBase编号: 860653
• 分子式: C17H22ClN3O5S
• 平均质量: 415.89168
• 单一同位素质量: 415.0968695
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CC(=O)NCC3)cc2)Cl)CC1)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22ClN3O5S/c1-27(24,25)21-7-4-13(5-8-21)26-15-3-2-12(10-14(15)18)17(23)20-9-6-19-16(22)11-20/h2-3,10,13H,4-9,11H2,1H3,(H,19,22)
• InChIKey: FWIWKRJHIFEMMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.638083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81045735
• LogD (pH = 7.4): -0.8104595
• Log P: -0.8104572
• 摩尔折射率: 100.3556 cm^3
• 极化性: 39.38541 Å^3
• 极化表面积: 96.02 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: 1
• Log P: 0.56
• LOG S: -1.93
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3