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

• ChemBase编号: 505545
• 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)CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)O)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H21N5O2/c22-15-8-14(17-11-18-15)13-4-6-21(7-5-13)16(23)3-1-2-12-9-19-20-10-12/h8-11,13H,1-7H2,(H,19,20)(H,17,18,22)
• InChIKey: WJLCUDOCTKGWTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2130325
• LogD (pH = 7.4): 1.2131569
• Log P: 1.2131791
• 摩尔折射率: 87.217 cm^3
• 极化性: 32.629356 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: -0.35
• LOG S: -2.51
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5