1-{6-[3-(3-ethylphenoxy)azetidin-1-yl]pyridin-2-yl}ethan-1-ol

• ChemBase编号: 849669
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(c2nc(C(O)C)ccc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C18H22N2O2/c1-3-14-6-4-7-15(10-14)22-16-11-20(12-16)18-9-5-8-17(19-18)13(2)21/h4-10,13,16,21H,3,11-12H2,1-2H3
• InChIKey: SPXRDTKOVSOJPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[3-(3-ethylphenoxy)azetidin-1-yl]pyridin-2-yl}ethan-1-ol
• IUPAC传统名: 1-{6-[3-(3-ethylphenoxy)azetidin-1-yl]pyridin-2-yl}ethanol
• 别名: 1-{6-[3-(3-ethylphenoxy)-1-azetidinyl]-2-pyridinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.157019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2924285
• LogD (pH = 7.4): 3.8176446
• Log P: 3.831243
• 摩尔折射率: 87.3264 cm^3
• 极化性: 33.53887 Å^3
• 极化表面积: 45.59 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: 2.28
• LOG S: -3.32
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5