(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(6-phenylpyridazin-3-yl)piperidin-3-ol

• ChemBase编号: 636263
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2nnc(cc2)c2ccccc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-23-11-13-24(14-12-23)18-9-10-25(15-19(18)26)20-8-7-17(21-22-20)16-5-3-2-4-6-16/h2-8,18-19,26H,9-15H2,1H3/t18-,19-/m1/s1
• InChIKey: PMQFUCHQMVVRAG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(6-phenylpyridazin-3-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-(6-phenylpyridazin-3-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(6-phenyl-3-pyridazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0391971
• LogD (pH = 7.4): 0.73614156
• Log P: 1.6950115
• 摩尔折射率: 105.869 cm^3
• 极化性: 41.284626 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -0.9
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3