4,6-dimethyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-3-carbonitrile

• ChemBase编号: 709925
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(nc(cc1C)C)c1ccc(C(N2CCOCC2)C)cc1)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1c1ccc(cc1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C20H23N3O/c1-14-12-15(2)22-20(19(14)13-21)18-6-4-17(5-7-18)16(3)23-8-10-24-11-9-23/h4-7,12,16H,8-11H2,1-3H3
• InChIKey: FPGFLYJWWHBLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[4-(1-morpholin-4-ylethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5159143
• LogD (pH = 7.4): 3.1187754
• Log P: 3.4290082
• 摩尔折射率: 96.0556 cm^3
• 极化性: 38.32699 Å^3
• 极化表面积: 49.15 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.85
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 3