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

• ChemBase编号: 359026
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(Oc2c(cc(cc2C)CN2CCCCC2)C)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1Oc1c(C)cc(cc1C)CN1CCCCC1
• InChI: InChI=1S/C20H23N3O/c1-15-11-17(14-23-9-4-3-5-10-23)12-16(2)19(15)24-20-18(13-21)7-6-8-22-20/h6-8,11-12H,3-5,9-10,14H2,1-2H3
• InChIKey: QWRKCLRLYSEVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• IUPAC传统名: 2-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• 别名: 2-[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): 1.3603916
• LogD (pH = 7.4): 2.9847505
• Log P: 4.52502
• 摩尔折射率: 96.9441 cm^3
• 极化性: 36.98143 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: 3.92
• LOG S: -4.15
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4