6-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile

• ChemBase编号: 553814
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: n1c(c2c(CN3CCOCC3)cccc2)cccc1C#N
• Canonical SMILES: N#Cc1cccc(n1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C17H17N3O/c18-12-15-5-3-7-17(19-15)16-6-2-1-4-14(16)13-20-8-10-21-11-9-20/h1-7H,8-11,13H2
• InChIKey: NGVAEOYBJNODEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[2-(morpholin-4-ylmethyl)phenyl]pyridine-2-carbonitrile
• 别名: 6-[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): 1.1279091
• LogD (pH = 7.4): 2.5700066
• Log P: 2.7534919
• 摩尔折射率: 81.6321 cm^3
• 极化性: 32.951637 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: 2.02
• LOG S: -2.22
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 3