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

• ChemBase编号: 654684
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nccc1)c1cc(CN2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)ccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H29N5O/c1-22-10-12-24(13-11-22)19-6-9-23(16-20(19)26)15-17-4-2-5-18(14-17)25-8-3-7-21-25/h2-5,7-8,14,19-20,26H,6,9-13,15-16H2,1H3/t19-,20-/m1/s1
• InChIKey: XTVHQPKAEFCNSQ-WOJBJXKFSA-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-yl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0340834
• LogD (pH = 7.4): -0.70499444
• Log P: 1.1840922
• 摩尔折射率: 105.5607 cm^3
• 极化性: 41.418007 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: 0.72
• LOG S: -0.89
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4