1-(2-methoxy-4-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 820551
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(CC(C1)c1cnccc1)Cc1cc(c(OCC(CN2CCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C23H31N3O3/c1-28-23-11-18(13-26-14-20(15-26)19-5-4-8-24-12-19)6-7-22(23)29-17-21(27)16-25-9-2-3-10-25/h4-8,11-12,20-21,27H,2-3,9-10,13-17H2,1H3
• InChIKey: WUZSZEWWWNBSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-{2-methoxy-4-[(3-pyridin-3-ylazetidin-1-yl)methyl]phenoxy}-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5097563
• LogD (pH = 7.4): -0.17458269
• Log P: 1.677297
• 摩尔折射率: 114.3006 cm^3
• 极化性: 44.608734 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.41
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9