2-cyclohexanesulfonamido-N-[(2R)-1-oxo-1-(piperidin-1-yl)-4-[(pyridin-4-yl)amino]butan-2-yl]acetamide

• ChemBase编号: 5564
• 分子式: C22H35N5O4S
• 平均质量: 465.6094
• 单一同位素质量: 465.24097563
• SMILES: C1CC(CCC1)S(=O)(=O)NCC(=O)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N[C@@H](C(=O)N1CCCCC1)CCNc1ccncc1)CNS(=O)(=O)C1CCCCC1
• InChI: InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/t20-/m1/s1
• InChIKey: KMUXFASJKPVMGU-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexanesulfonamido-N-[(2R)-1-oxo-1-(piperidin-1-yl)-4-[(pyridin-4-yl)amino]butan-2-yl]acetamide
• IUPAC传统名: 2-cyclohexanesulfonamido-N-[(2R)-1-oxo-1-(piperidin-1-yl)-4-(pyridin-4-ylamino)butan-2-yl]acetamide
• 别名: [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE

登记号

• PubChem SID: 160968992; 99444405
• PubChem CID: 448953; 448954

理论计算性质

JChem

• Acid pKa: 9.727508
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9992987
• LogD (pH = 7.4): -0.8866855
• Log P: -0.28625283
• 摩尔折射率: 123.6077 cm^3
• 极化性: 48.200985 Å^3
• 极化表面积: 120.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.21
• LOG S: -3.74
• 溶解度: 9.23e-02 g/l

详细说明

DrugBank - DB07934

Drug information: experimental