(3R,4R)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 661748
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(cn(nc1)C)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H28N6O/c1-22-13-16(12-21-22)14-23-7-5-17(18(26)15-23)24-8-10-25(11-9-24)19-4-2-3-6-20-19/h2-4,6,12-13,17-18,26H,5,7-11,14-15H2,1H3/t17-,18-/m1/s1
• InChIKey: WXNSFKLMQZOROK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(1-methylpyrazol-4-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.659947
• LogD (pH = 7.4): -0.20807637
• Log P: 0.79403895
• 摩尔折射率: 114.7575 cm^3
• 极化性: 39.360374 Å^3
• 极化表面积: 60.66 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: 0.08
• LOG S: -2.14
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 4