(3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 667000
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: N1(C[C@H]([C@H](N2CCN(CC2)C)CC1)O)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H33FN4O/c1-23-12-14-25(15-13-23)20-8-11-26(16-21(20)27)17-6-9-24(10-7-17)19-5-3-2-4-18(19)22/h2-5,17,20-21,27H,6-16H2,1H3/t20-,21-/m1/s1
• InChIKey: KUCOGGSFPVAKSM-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1'-(2-fluorophenyl)-4-(4-methyl-1-piperazinyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.223406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1090994
• LogD (pH = 7.4): -0.91863304
• Log P: 1.4344288
• 摩尔折射率: 108.7524 cm^3
• 极化性: 41.756542 Å^3
• 极化表面积: 33.19 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: 1
• Log P: 1.19
• LOG S: -1.73
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 3