6-{4-[(dimethylamino)methyl]phenoxy}pyridine-2-carbonitrile

• ChemBase编号: 852695
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: n1c(Oc2ccc(CN(C)C)cc2)cccc1C#N
• Canonical SMILES: CN(Cc1ccc(cc1)Oc1cccc(n1)C#N)C
• InChI: InChI=1S/C15H15N3O/c1-18(2)11-12-6-8-14(9-7-12)19-15-5-3-4-13(10-16)17-15/h3-9H,11H2,1-2H3
• InChIKey: QMAYIMXEYFVQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(dimethylamino)methyl]phenoxy}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[(dimethylamino)methyl]phenoxy}pyridine-2-carbonitrile
• 别名: 6-{4-[(dimethylamino)methyl]phenoxy}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.016137946
• LogD (pH = 7.4): 1.6783248
• Log P: 3.0336614
• 摩尔折射率: 74.3477 cm^3
• 极化性: 28.65119 Å^3
• 极化表面积: 49.15 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: 2.3
• LOG S: -2.27
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4