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

• ChemBase编号: 474800
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(c2ccc(C(N3CCOCC3)C)cc2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H21N3O2/c1-14(22-9-11-24-12-10-22)15-3-5-16(6-4-15)17-7-8-21-19(23-2)18(17)13-20/h3-8,14H,9-12H2,1-2H3
• InChIKey: BWVDAVNZHAPQEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8368693
• LogD (pH = 7.4): 2.4770875
• Log P: 2.8351526
• 摩尔折射率: 93.5716 cm^3
• 极化性: 37.28829 Å^3
• 极化表面积: 58.38 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.36
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 4