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

• ChemBase编号: 555458
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H24N2O2/c1-20(2,24)11-10-15-6-8-16(9-7-15)19(23)22-13-17(14-22)18-5-3-4-12-21-18/h3-9,12,17,24H,10-11,13-14H2,1-2H3
• InChIKey: HQXMFDCSTYFNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[3-(pyridin-2-yl)azetidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[3-(pyridin-2-yl)azetidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}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): 2.507374
• LogD (pH = 7.4): 2.5399153
• Log P: 2.5403476
• 摩尔折射率: 94.8795 cm^3
• 极化性: 36.398426 Å^3
• 极化表面积: 53.43 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: 0.83
• LOG S: -0.97
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5