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

• ChemBase编号: 654742
• 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)N3C(C(=O)NCC3)CC)cc2)Cl)CC1)C
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H26ClN3O5S/c1-3-16-18(24)21-8-11-23(16)19(25)13-4-5-17(15(20)12-13)28-14-6-9-22(10-7-14)29(2,26)27/h4-5,12,14,16H,3,6-11H2,1-2H3,(H,21,24)
• InChIKey: UXZPDTKILPBNJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.80971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2808293
• LogD (pH = 7.4): 0.28082788
• Log P: 0.28082937
• 摩尔折射率: 109.3735 cm^3
• 极化性: 43.03363 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.68
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3