(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(6-methylpyridazin-3-yl)piperidin-3-ol

• ChemBase编号: 379486
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: N1(c2nnc(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)c1ccc(nn1)C
• InChI: InChI=1S/C20H26FN5O/c1-15-6-7-20(23-22-15)26-9-8-18(19(27)14-26)25-12-10-24(11-13-25)17-5-3-2-4-16(17)21/h2-7,18-19,27H,8-14H2,1H3/t18-,19-/m1/s1
• InChIKey: KEZKHBFSJKVLOF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(6-methylpyridazin-3-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(6-methylpyridazin-3-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(6-methyl-3-pyridazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.035278823
• LogD (pH = 7.4): 1.5533671
• Log P: 1.8271282
• 摩尔折射率: 106.4112 cm^3
• 极化性: 39.115307 Å^3
• 极化表面积: 55.73 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: 1.47
• LOG S: -2.16
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3