[4-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 381793
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(Cc2nc(ccc2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C19H24N2O/c1-15-3-2-4-19(20-15)13-21-10-9-18(12-21)11-16-5-7-17(14-22)8-6-16/h2-8,18,22H,9-14H2,1H3
• InChIKey: GBHNPGQUSVQIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3816433
• LogD (pH = 7.4): 1.369695
• Log P: 2.4916053
• 摩尔折射率: 90.0376 cm^3
• 极化性: 35.038357 Å^3
• 极化表面积: 36.36 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: 2.0
• LOG S: -0.76
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5