1-{4-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase编号: 628741
• 分子式: C23H33FN4O3
• 平均质量: 432.5315232
• 单一同位素质量: 432.25366916
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)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)CCCN1CCCC1=O
• InChI: InChI=1S/C23H33FN4O3/c24-18-5-1-2-6-19(18)25-13-15-26(16-14-25)20-9-12-28(17-21(20)29)23(31)8-4-11-27-10-3-7-22(27)30/h1-2,5-6,20-21,29H,3-4,7-17H2/t20-,21-/m1/s1
• InChIKey: CJVNJVREETWIAN-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-(4-{(3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-hydroxy-1-piperidinyl}-4-oxobutyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.204869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3203989
• LogD (pH = 7.4): 0.23885074
• Log P: 0.5055867
• 摩尔折射率: 117.6224 cm^3
• 极化性: 44.85424 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.0
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6