1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[1-(pyridin-4-yl)piperidine-4-carbonyl]piperazine

• ChemBase编号: 1606
• 分子式: C25H27ClN4O3S
• 平均质量: 499.02488
• 单一同位素质量: 498.14923942
• SMILES: Clc1ccc2cc(ccc2c1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1ccncc1
• Canonical SMILES: Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2
• InChIKey: ZLAKCKVFSRSENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[1-(pyridin-4-yl)piperidine-4-carbonyl]piperazine
• IUPAC传统名: 1-(6-chloronaphthalen-2-ylsulfonyl)-4-[1-(pyridin-4-yl)piperidine-4-carbonyl]piperazine
• 别名: [4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone

登记号

• PubChem SID: 160965063; 46507292
• PubChem CID: 446399

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8711857
• LogD (pH = 7.4): 2.0134125
• Log P: 2.8542376
• 摩尔折射率: 133.6535 cm^3
• 极化性: 52.970436 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.97
• LOG S: -4.16
• 溶解度: 3.43e-02 g/l

详细说明

DrugBank - DB01836

Drug information: experimental