(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-ol

• ChemBase编号: 402081
• 分子式: C20H25FN4O2S2
• 平均质量: 436.5665032
• 单一同位素质量: 436.14029628
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: CSc1scc(n1)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O2S2/c1-28-20-22-15(13-29-20)19(27)25-7-6-17(18(26)12-25)24-10-8-23(9-11-24)16-5-3-2-4-14(16)21/h2-5,13,17-18,26H,6-12H2,1H3/t17-,18-/m1/s1
• InChIKey: YUQGYBSJZBDDCP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1170533
• LogD (pH = 7.4): 2.6224215
• Log P: 2.8458016
• 摩尔折射率: 115.3116 cm^3
• 极化性: 43.59836 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.42
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3