1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-hydroxyethan-1-one

• ChemBase编号: 622293
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: N1(C(=O)CO)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: OCC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H24FN3O3/c18-13-3-1-2-4-14(13)19-7-9-20(10-8-19)15-5-6-21(11-16(15)23)17(24)12-22/h1-4,15-16,22-23H,5-12H2/t15-,16-/m1/s1
• InChIKey: CSQGBVMTCFZMNR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-hydroxyethanone
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-glycoloyl-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.529122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0087156
• LogD (pH = 7.4): -0.44946685
• Log P: -0.18273108
• 摩尔折射率: 89.2747 cm^3
• 极化性: 33.965477 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.99
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 3