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

• ChemBase编号: 699743
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(Oc2c(cc(cc2C)CN2CCCC2)C)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1Oc1c(C)cc(cc1C)CN1CCCC1
• InChI: InChI=1S/C19H21N3O/c1-14-10-16(13-22-8-3-4-9-22)11-15(2)18(14)23-19-17(12-20)6-5-7-21-19/h5-7,10-11H,3-4,8-9,13H2,1-2H3
• InChIKey: FDLCTEALAGSWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• IUPAC传统名: 2-[2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• 别名: 2-[2,6-dimethyl-4-(pyrrolidin-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): 0.8526788
• LogD (pH = 7.4): 2.4193852
• Log P: 4.0804515
• 摩尔折射率: 92.3431 cm^3
• 极化性: 35.13676 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: 3.36
• LOG S: -3.57
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4