5-{4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carbonyl}-4,6-dimethylpyrimidine

• ChemBase编号: 130143
• 分子式: C28H38F3N5O2
• 平均质量: 533.6288296
• 单一同位素质量: 533.29776014
• SMILES: FC(F)(F)c1ccc(cc1)[C@H](COC)N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C
• Canonical SMILES: COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1
• InChIKey: CNPVJJQCETWNEU-CYFREDJKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carbonyl}-4,6-dimethylpyrimidine
• IUPAC传统名: vicriviroc
• 别名: Vicriviroc

登记号

• CAS号: 599179-03-0
• PubChem SID: 162224427
• PubChem CID: 3009355
• CHEMBL: 82301
• Chemspider ID: 21106404
• IUPHAR配体索引: 807
• 医学主题词(MeSH): Vicriviroc
• 维基百科标题: Vicriviroc

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3246884
• LogD (pH = 7.4): 1.3330252
• Log P: 2.7966588
• 摩尔折射率: 142.6353 cm^3
• 极化性: 53.563385 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false