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

• ChemBase编号: 556817
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(Cc2c(OCCCN3CC(CCC3)C)cccc2)CC(C1)O
• Canonical SMILES: CC1CCCN(C1)CCCOc1ccccc1CN1CC(C1)O
• InChI: InChI=1S/C19H30N2O2/c1-16-6-4-9-20(12-16)10-5-11-23-19-8-3-2-7-17(19)13-21-14-18(22)15-21/h2-3,7-8,16,18,22H,4-6,9-15H2,1H3
• InChIKey: DWWMDQUVVQOBIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8941977
• LogD (pH = 7.4): 0.09433127
• Log P: 2.2490547
• 摩尔折射率: 94.5555 cm^3
• 极化性: 37.16505 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.85
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7