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

• ChemBase编号: 556653
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(ccn1)C)CN1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H23N3O/c1-19-8-6-18-17(19)12-20-7-5-15(11-20)9-14-3-2-4-16(10-14)13-21/h2-4,6,8,10,15,21H,5,7,9,11-13H2,1H3
• InChIKey: VEBSNVKUAGULII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72498477
• LogD (pH = 7.4): 0.945474
• Log P: 1.6748083
• 摩尔折射率: 85.3037 cm^3
• 极化性: 32.72549 Å^3
• 极化表面积: 41.29 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: 1.4
• LOG S: -1.47
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5