1-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)azetidin-3-ol

• ChemBase编号: 851289
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(CC(C1)O)Cc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CC(C1)O
• InChI: InChI=1S/C18H28N2O3/c21-16-11-20(12-16)10-15-4-6-18(7-5-15)23-14-17(22)13-19-8-2-1-3-9-19/h4-7,16-17,21-22H,1-3,8-14H2
• InChIKey: YGAFLBVXKHPGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)azetidin-3-ol
• IUPAC传统名: 1-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)azetidin-3-ol
• 别名: 1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)benzyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.002316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9400256
• LogD (pH = 7.4): -0.28931051
• Log P: 1.1937871
• 摩尔折射率: 91.181 cm^3
• 极化性: 35.93278 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.02
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7