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

• ChemBase编号: 439875
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(C1)Oc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CC(C1)Oc1cccnc1
• InChI: InChI=1S/C20H24N2O3/c1-20(2,24)10-9-15-5-7-16(8-6-15)19(23)22-13-18(14-22)25-17-4-3-11-21-12-17/h3-8,11-12,18,24H,9-10,13-14H2,1-2H3
• InChIKey: YBNAHHNPDMKDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[3-(pyridin-3-yloxy)azetidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[3-(pyridin-3-yloxy)azetidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(3-pyridinyloxy)-1-azetidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1817899
• LogD (pH = 7.4): 2.2479591
• Log P: 2.2488894
• 摩尔折射率: 96.2552 cm^3
• 极化性: 37.078606 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.55
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6