4-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylpyrimidine

• ChemBase编号: 453718
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)c3ccccc3)CC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-24-18(8-12-22-24)20(26)25-13-9-15(10-14-25)17-7-11-21-19(23-17)16-5-3-2-4-6-16/h2-8,11-12,15H,9-10,13-14H2,1H3
• InChIKey: JDQFXOWGIXEQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylpyrimidine
• IUPAC传统名: 4-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-2-phenylpyrimidine
• 别名: 4-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2839777
• LogD (pH = 7.4): 2.2840357
• Log P: 2.2840364
• 摩尔折射率: 122.1738 cm^3
• 极化性: 38.29385 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.91
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3