{4-[3-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}methanol

• ChemBase编号: 486063
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N1(Cc2cc(c3cc(ncc3)CO)ccc2)CCOCC1
• Canonical SMILES: OCc1nccc(c1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H20N2O2/c20-13-17-11-16(4-5-18-17)15-3-1-2-14(10-15)12-19-6-8-21-9-7-19/h1-5,10-11,20H,6-9,12-13H2
• InChIKey: XFVRRUZHNWBRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}methanol
• IUPAC传统名: {4-[3-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}methanol
• 别名: {4-[3-(morpholin-4-ylmethyl)phenyl]pyridin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.168667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.236524
• LogD (pH = 7.4): 1.2534224
• Log P: 1.4398172
• 摩尔折射率: 82.9482 cm^3
• 极化性: 33.55598 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: 1.24
• LOG S: -1.33
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4