5-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile

• ChemBase编号: 753499
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(c(c2cnc(C#N)cc2)cccc1)CN1CCOCC1
• Canonical SMILES: N#Cc1ccc(cn1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C17H17N3O/c18-11-16-6-5-14(12-19-16)17-4-2-1-3-15(17)13-20-7-9-21-10-8-20/h1-6,12H,7-10,13H2
• InChIKey: QVOOSEHRJFYTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile
• 别名: 5-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6832296
• LogD (pH = 7.4): 2.1621559
• Log P: 2.3676417
• 摩尔折射率: 82.0041 cm^3
• 极化性: 32.949165 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: 1.81
• LOG S: -2.04
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 3