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

• ChemBase编号: 566184
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(CC(C1)Oc1cnccc1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CC(C1)Oc1cccnc1)(O)C
• InChI: InChI=1S/C20H26N2O2/c1-20(2,23)10-9-16-5-7-17(8-6-16)13-22-14-19(15-22)24-18-4-3-11-21-12-18/h3-8,11-12,19,23H,9-10,13-15H2,1-2H3
• InChIKey: DYUIFWZHMRDBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(pyridin-3-yloxy)azetidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(pyridin-3-yloxy)azetidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(3-pyridinyloxy)-1-azetidinyl]methyl}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): 1.7185204
• LogD (pH = 7.4): 2.8258626
• Log P: 2.8922937
• 摩尔折射率: 95.9261 cm^3
• 极化性: 37.621017 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.63
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7