1-{6-[2-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}ethan-1-ol

• ChemBase编号: 537651
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1c(c2c(CN3CCOCC3)cccc2)cccc1C(O)C
• Canonical SMILES: CC(c1cccc(n1)c1ccccc1CN1CCOCC1)O
• InChI: InChI=1S/C18H22N2O2/c1-14(21)17-7-4-8-18(19-17)16-6-3-2-5-15(16)13-20-9-11-22-12-10-20/h2-8,14,21H,9-13H2,1H3
• InChIKey: HLFHKXNXHPEHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}ethan-1-ol
• IUPAC传统名: 1-{6-[2-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}ethanol
• 别名: 1-{6-[2-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 14.09002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7197763
• LogD (pH = 7.4): 2.1928694
• Log P: 2.3944318
• 摩尔折射率: 87.0701 cm^3
• 极化性: 35.406815 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.01
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4