3-[(dimethylamino)methyl]-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 547880
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C)C
• InChI: InChI=1S/C20H30N4O/c1-15-6-7-16(2)18(10-15)19-17(11-21-22-19)12-24-9-5-8-20(25,14-24)13-23(3)4/h6-7,10-11,25H,5,8-9,12-14H2,1-4H3,(H,21,22)
• InChIKey: OKTAKJXXYRTMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.908577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.989001
• LogD (pH = 7.4): 0.6820779
• Log P: 2.996621
• 摩尔折射率: 104.5469 cm^3
• 极化性: 41.170242 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.72
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5