1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 744759
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H21N5O2/c22-15-7-14(17-11-18-15)13-4-2-6-21(10-13)16(23)5-1-3-12-8-19-20-9-12/h7-9,11,13H,1-6,10H2,(H,19,20)(H,17,18,22)
• InChIKey: IVMYUPQKUHMSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 6-{1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.720327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.36894
• LogD (pH = 7.4): 1.3690642
• Log P: 1.3690866
• 摩尔折射率: 87.063 cm^3
• 极化性: 32.629234 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.53
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5