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

• ChemBase编号: 472759
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: N1([C@H]2[C@@H](CN(Cc3nccs3)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1nccs1
• InChI: InChI=1S/C19H25FN4OS/c20-15-3-1-2-4-16(15)23-8-10-24(11-9-23)17-5-7-22(13-18(17)25)14-19-21-6-12-26-19/h1-4,6,12,17-18,25H,5,7-11,13-14H2/t17-,18-/m1/s1
• InChIKey: ZKBQWEFWYWDGFT-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5978424
• LogD (pH = 7.4): 1.2819372
• Log P: 1.864055
• 摩尔折射率: 102.4493 cm^3
• 极化性: 39.146854 Å^3
• 极化表面积: 42.84 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: 1.57
• LOG S: -1.99
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4