4-[(E)-2-(4-chlorophenyl)ethenesulfonyl]-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazin-2-one

• ChemBase编号: 6348
• 分子式: C23H27ClN4O3S
• 平均质量: 475.00348
• 单一同位素质量: 474.14923942
• SMILES: C(=C\S(=O)(=O)N1CC(=O)N(CC1)CC1CCN(c2ccncc2)CC1)/c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(C(=O)C1)CC1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+
• InChIKey: QLHUDNKWOSQSMK-CXUHLZMHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-(4-chlorophenyl)ethenesulfonyl]-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-[(E)-2-(4-chlorophenyl)ethenesulfonyl]-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazin-2-one
• 别名: 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

登记号

• PubChem SID: 162103387
• PubChem CID: 446345

理论计算性质

JChem

• Acid pKa: 17.052727
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97630477
• LogD (pH = 7.4): 1.1184661
• Log P: 1.9593567
• 摩尔折射率: 126.9325 cm^3
• 极化性: 49.04227 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.77
• LOG S: -3.97
• 溶解度: 5.10e-02 g/l

详细说明

DrugBank - DB08745

Drug information: experimental