(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-3-ol

• ChemBase编号: 823516
• 分子式: C19H25FN4O2S
• 平均质量: 392.4908032
• 单一同位素质量: 392.16822528
• SMILES: c1(nc(cs1)CO)N1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: OCc1csc(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H25FN4O2S/c20-15-3-1-2-4-16(15)22-7-9-23(10-8-22)17-5-6-24(11-18(17)26)19-21-14(12-25)13-27-19/h1-4,13,17-18,25-26H,5-12H2/t17-,18-/m1/s1
• InChIKey: SODAIVYIMXSBJR-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.783275
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3803528
• LogD (pH = 7.4): 1.7896556
• Log P: 1.9559077
• 摩尔折射率: 104.7752 cm^3
• 极化性: 39.4158 Å^3
• 极化表面积: 63.07 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: 2
• Log P: 0.58
• LOG S: -1.55
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4