4-benzyl-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 704585
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)(O)Cc1ccccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-3-7-17-14-18(22(2)21-17)19(24)23-12-10-20(25,11-13-23)15-16-8-5-4-6-9-16/h4-6,8-9,14,25H,3,7,10-13,15H2,1-2H3
• InChIKey: DQVLCCKXMHZRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-benzyl-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-ol
• 别名: 4-benzyl-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.581624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1504474
• LogD (pH = 7.4): 2.1505356
• Log P: 2.1505368
• 摩尔折射率: 110.5116 cm^3
• 极化性: 37.637512 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.93
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5