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

• ChemBase编号: 843548
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O)C
• InChI: InChI=1S/C22H31N3O2/c1-3-7-19-16-20(24(2)23-19)22(27)25-14-12-18(13-15-25)21(26)11-10-17-8-5-4-6-9-17/h4-6,8-9,16,18,21,26H,3,7,10-15H2,1-2H3
• InChIKey: SQQWGSUXIPJQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.191615
• LogD (pH = 7.4): 3.1917033
• Log P: 3.1917045
• 摩尔折射率: 119.7112 cm^3
• 极化性: 41.32163 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.56
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7