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

• ChemBase编号: 844095
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C22H25N3O/c1-16-22(24-21-5-3-2-4-20(21)23-16)14-25-11-10-19(13-25)12-17-6-8-18(15-26)9-7-17/h2-9,19,26H,10-15H2,1H3
• InChIKey: NUKFLRQZBLBMCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11874596
• LogD (pH = 7.4): 1.8604913
• Log P: 3.0351105
• 摩尔折射率: 103.5869 cm^3
• 极化性: 41.69906 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 2.57
• LOG S: -2.92
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5