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

• ChemBase编号: 520826
• 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(CC2)Cc2cc(Cn3nccc3)ccc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H31N5O/c1-23-10-12-25(13-11-23)20-6-9-24(17-21(20)27)15-18-4-2-5-19(14-18)16-26-8-3-7-22-26/h2-5,7-8,14,20-21,27H,6,9-13,15-17H2,1H3/t20-,21-/m1/s1
• InChIKey: WAFSTNBSPCJQBA-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9190738
• LogD (pH = 7.4): -0.5859346
• Log P: 1.2506068
• 摩尔折射率: 120.715 cm^3
• 极化性: 42.492584 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: 0.55
• LOG S: -1.31
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5