(4-{[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 364164
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-9-18-16(19-12)17(22)20-7-6-15(10-20)8-13-2-4-14(11-21)5-3-13/h2-5,9,15,21H,6-8,10-11H2,1H3,(H,18,19)
• InChIKey: UPYUGMSSGOCWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(4-methyl-1H-imidazol-2-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 11.242862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2416689
• LogD (pH = 7.4): 1.2433937
• Log P: 1.2434764
• 摩尔折射率: 85.4778 cm^3
• 极化性: 32.282097 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.1
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4