6-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile

• ChemBase编号: 561304
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(cc(cc1C)CN1CCCCC1)C)Oc1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)Oc1c(C)cc(cc1C)CN1CCCCC1
• InChI: InChI=1S/C20H23N3O/c1-15-10-18(14-23-8-4-3-5-9-23)11-16(2)20(15)24-19-7-6-17(12-21)13-22-19/h6-7,10-11,13H,3-5,8-9,14H2,1-2H3
• InChIKey: MUSHQDLALOJRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• IUPAC传统名: 6-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• 别名: 6-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]nicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3588036
• LogD (pH = 7.4): 2.9819167
• Log P: 4.52502
• 摩尔折射率: 96.9441 cm^3
• 极化性: 36.9789 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: 3.97
• LOG S: -4.19
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4