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

• ChemBase编号: 6349
• 分子式: C23H29ClN4O2S
• 平均质量: 461.01996
• 单一同位素质量: 460.16997487
• SMILES: C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)/C=C/c2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(CC1)CC1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
• InChIKey: ZOSSOFIFNGGDKG-GIJQJNRQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162103466
• PubChem CID: 446346

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09115068
• LogD (pH = 7.4): 1.6782421
• Log P: 2.8596084
• 摩尔折射率: 127.2514 cm^3
• 极化性: 49.332134 Å^3
• 极化表面积: 56.75 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: 3.39
• LOG S: -3.82
• 溶解度: 6.98e-02 g/l

详细说明

DrugBank - DB08746

Drug information: experimental