3-(4-chloro-1H-pyrazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 591425
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20ClN5O2/c1-11-19-14(7-15(23)20-11)12-3-2-5-21(9-12)16(24)4-6-22-10-13(17)8-18-22/h7-8,10,12H,2-6,9H2,1H3,(H,19,20,23)
• InChIKey: NNUKGHQNDAAVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7674699
• LogD (pH = 7.4): 1.7674849
• Log P: 1.767496
• 摩尔折射率: 101.9826 cm^3
• 极化性: 34.501976 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.12
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4