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

• ChemBase编号: 744529
• 分子式: C19H27N3O5S
• 平均质量: 409.49978
• 单一同位素质量: 409.16714198
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3C(C(=O)NCC3)CC)cccc2)CC1)C
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O5S/c1-3-16-18(23)20-10-13-22(16)19(24)15-6-4-5-7-17(15)27-14-8-11-21(12-9-14)28(2,25)26/h4-7,14,16H,3,8-13H2,1-2H3,(H,20,23)
• InChIKey: MFNVJBOZWYBMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.769069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32321534
• LogD (pH = 7.4): -0.32321545
• Log P: -0.3232153
• 摩尔折射率: 104.5687 cm^3
• 极化性: 41.08659 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: 1.09
• LOG S: -2.53
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3