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

• ChemBase编号: 379987
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(ncc1)C)c1c(CNCC2(CCNC2)O)cccc1
• Canonical SMILES: Cc1nccn1c1ccccc1CNCC1(O)CNCC1
• InChI: InChI=1S/C16H22N4O/c1-13-19-8-9-20(13)15-5-3-2-4-14(15)10-18-12-16(21)6-7-17-11-16/h2-5,8-9,17-18,21H,6-7,10-12H2,1H3
• InChIKey: BNKKRZDJXOWSDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.024764
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.324056
• LogD (pH = 7.4): -3.5079334
• Log P: 0.23528902
• 摩尔折射率: 93.168 cm^3
• 极化性: 33.180553 Å^3
• 极化表面积: 62.11 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: 3
• Log P: 0.41
• LOG S: -0.63
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5