(3R,4R)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 768018
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(n(nc1)C)C)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1cnn(c1C)C
• InChI: InChI=1S/C20H30N6O/c1-16-17(13-22-23(16)2)14-24-8-6-18(19(27)15-24)25-9-11-26(12-10-25)20-5-3-4-7-21-20/h3-5,7,13,18-19,27H,6,8-12,14-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: BATGQAZULBQKMF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6404057
• LogD (pH = 7.4): -0.11497338
• Log P: 0.9936003
• 摩尔折射率: 119.9072 cm^3
• 极化性: 41.122807 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: 0.3
• LOG S: -2.62
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 4