1-(5-methoxy-2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 858251
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(CC(C1)c1ncccc1)Cc1c(cc(cc1)OC)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C23H31N3O3/c1-28-21-8-7-18(13-26-14-19(15-26)22-6-2-3-9-24-22)23(12-21)29-17-20(27)16-25-10-4-5-11-25/h2-3,6-9,12,19-20,27H,4-5,10-11,13-17H2,1H3
• InChIKey: LIEVLRUSRVPXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-{5-methoxy-2-[(3-pyridin-2-ylazetidin-1-yl)methyl]phenoxy}-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8408775
• LogD (pH = 7.4): 0.28463003
• Log P: 1.9994847
• 摩尔折射率: 113.7705 cm^3
• 极化性: 44.608284 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: 1.88
• LOG S: -1.4
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 9