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

• ChemBase编号: 853027
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(Cn4nccc4)cccc3)CC2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H31N5O/c1-23-11-13-25(14-12-23)20-7-10-24(17-21(20)27)15-18-5-2-3-6-19(18)16-26-9-4-8-22-26/h2-6,8-9,20-21,27H,7,10-17H2,1H3/t20-,21-/m1/s1
• InChIKey: OIOLKTSFHLHJAS-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9928882
• LogD (pH = 7.4): -0.6665145
• Log P: 1.2506068
• 摩尔折射率: 120.715 cm^3
• 极化性: 42.492813 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.36
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5