4-{1-[4-(3-chloro-5-methylpyridin-2-yl)phenyl]ethyl}morpholine

• ChemBase编号: 359909
• 分子式: C18H21ClN2O
• 平均质量: 316.82514
• 单一同位素质量: 316.13424098
• SMILES: n1c(c(cc(c1)C)Cl)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: Cc1cnc(c(c1)Cl)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H21ClN2O/c1-13-11-17(19)18(20-12-13)16-5-3-15(4-6-16)14(2)21-7-9-22-10-8-21/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: SEIPOAPUFNLROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(3-chloro-5-methylpyridin-2-yl)phenyl]ethyl}morpholine
• IUPAC传统名: 4-{1-[4-(3-chloro-5-methylpyridin-2-yl)phenyl]ethyl}morpholine
• 别名: 4-{1-[4-(3-chloro-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): 2.1197634
• LogD (pH = 7.4): 3.729453
• Log P: 4.0455866
• 摩尔折射率: 90.5473 cm^3
• 极化性: 36.584206 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: 3.85
• LOG S: -3.79
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3