2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-3-carbonitrile

• ChemBase编号: 420823
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(c2c(C#N)cccn2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1ncccc1C#N
• InChI: InChI=1S/C18H19N3O2/c1-22-16-6-2-4-14(10-16)11-17-13-21(8-9-23-17)18-15(12-19)5-3-7-20-18/h2-7,10,17H,8-9,11,13H2,1H3
• InChIKey: NIUOOMJJEIKAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}pyridine-3-carbonitrile
• 别名: 2-[2-(3-methoxybenzyl)-4-morpholinyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0100672
• LogD (pH = 7.4): 3.0108902
• Log P: 3.0109007
• 摩尔折射率: 88.9403 cm^3
• 极化性: 33.60644 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 4