4-{1-[4-(6-ethyl-5-methylpyridin-2-yl)phenyl]ethyl}morpholine

• ChemBase编号: 652385
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: n1c(c2ccc(C(N3CCOCC3)C)cc2)ccc(c1CC)C
• Canonical SMILES: CCc1nc(ccc1C)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H26N2O/c1-4-19-15(2)5-10-20(21-19)18-8-6-17(7-9-18)16(3)22-11-13-23-14-12-22/h5-10,16H,4,11-14H2,1-3H3
• InChIKey: ZZFMZRSRERCTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(6-ethyl-5-methylpyridin-2-yl)phenyl]ethyl}morpholine
• IUPAC传统名: 4-{1-[4-(6-ethyl-5-methylpyridin-2-yl)phenyl]ethyl}morpholine
• 别名: 4-{1-[4-(6-ethyl-5-methylpyridin-2-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): 2.1470847
• LogD (pH = 7.4): 3.9371793
• Log P: 4.273448
• 摩尔折射率: 94.9609 cm^3
• 极化性: 38.369133 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.35
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4