1-[2-hydroxy-3-(3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 377855
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(CC(C1)c1ncccc1)Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C23H31N3O3/c27-20-7-10-25(11-8-20)16-21(28)17-29-22-5-3-4-18(12-22)13-26-14-19(15-26)23-6-1-2-9-24-23/h1-6,9,12,19-21,27-28H,7-8,10-11,13-17H2
• InChIKey: COVRBTLDGLKASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-(2-hydroxy-3-{3-[(3-pyridin-2-ylazetidin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.045899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8250759
• LogD (pH = 7.4): -0.34560105
• Log P: 1.069418
• 摩尔折射率: 113.4906 cm^3
• 极化性: 44.551723 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -0.47
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 8