2-methyl-4-(4-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 849741
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(CC(C1)c1ncccc1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CC(C1)c1ccccn1)(O)C
• InChI: InChI=1S/C20H26N2O/c1-20(2,23)11-10-16-6-8-17(9-7-16)13-22-14-18(15-22)19-5-3-4-12-21-19/h3-9,12,18,23H,10-11,13-15H2,1-2H3
• InChIKey: ODFMAFHVJLUFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(2-pyridinyl)-1-azetidinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6424691
• LogD (pH = 7.4): 2.4143882
• Log P: 3.1837518
• 摩尔折射率: 94.5504 cm^3
• 极化性: 36.887 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -0.97
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6