(3R,4R)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 434002
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)c1c(C)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H31N5O/c1-17-5-3-4-6-19(17)26-15-18(13-22-26)14-24-8-7-20(21(27)16-24)25-11-9-23(2)10-12-25/h3-6,13,15,20-21,27H,7-12,14,16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: UPJHIVOTRQAIEF-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.949297
• LogD (pH = 7.4): 0.29112738
• Log P: 1.6975135
• 摩尔折射率: 110.6019 cm^3
• 极化性: 43.18382 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.36
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4