4-{1-[4-(6-methylpyridin-3-yl)phenyl]ethyl}morpholine

• ChemBase编号: 716677
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N1(C(c2ccc(c3cnc(cc3)C)cc2)C)CCOCC1
• Canonical SMILES: Cc1ccc(cn1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H22N2O/c1-14-3-4-18(13-19-14)17-7-5-16(6-8-17)15(2)20-9-11-21-12-10-20/h3-8,13,15H,9-12H2,1-2H3
• InChIKey: TXXDRDZHUUCFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(6-methylpyridin-3-yl)phenyl]ethyl}morpholine
• IUPAC传统名: 4-{1-[4-(6-methylpyridin-3-yl)phenyl]ethyl}morpholine
• 别名: 4-{1-[4-(6-methylpyridin-3-yl)phenyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43108284
• LogD (pH = 7.4): 2.2956097
• Log P: 2.6736403
• 摩尔折射率: 85.6648 cm^3
• 极化性: 34.755074 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.34
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3