1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 665877
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: N1(C(=O)Cn2nc(cc2)C)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H28FN5O2/c1-16-6-9-27(23-16)15-21(29)26-8-7-19(20(28)14-26)25-12-10-24(11-13-25)18-5-3-2-4-17(18)22/h2-6,9,19-20,28H,7-8,10-15H2,1H3/t19-,20-/m1/s1
• InChIKey: LKXMLBKBRDSWNQ-WOJBJXKFSA-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-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9585484
• LogD (pH = 7.4): 0.6015752
• Log P: 0.868322
• 摩尔折射率: 120.5663 cm^3
• 极化性: 41.480385 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.23
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4