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

• ChemBase编号: 590174
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C21H27N5O/c1-16-3-4-17(2)19(11-16)20-18(12-23-24-20)13-25-8-5-21(27,6-9-25)14-26-10-7-22-15-26/h3-4,7,10-12,15,27H,5-6,8-9,13-14H2,1-2H3,(H,23,24)
• InChIKey: FZJJTCOJMOJZLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8664301
• LogD (pH = 7.4): 1.2245071
• Log P: 2.4275002
• 摩尔折射率: 108.6891 cm^3
• 极化性: 42.260506 Å^3
• 极化表面积: 69.97 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: 1.69
• LOG S: -2.3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5