1-[1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 465085
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23-20(16-5-3-2-4-6-16)15-19(22-23)21(27)25-11-7-17(8-12-25)24-13-9-18(26)10-14-24/h2-6,15,17-18,26H,7-14H2,1H3
• InChIKey: JOYQUUYRFJHORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(1-methyl-5-phenylpyrazole-3-carbonyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1890507
• LogD (pH = 7.4): -0.5823424
• Log P: 0.9970408
• 摩尔折射率: 117.6503 cm^3
• 极化性: 41.78781 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.06
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3