4-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 410762
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(c(N2CC(N(CC2)C(C)C)CC)ccnc1OC)C#N
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C16H24N4O/c1-5-13-11-19(8-9-20(13)12(2)3)15-6-7-18-16(21-4)14(15)10-17/h6-7,12-13H,5,8-9,11H2,1-4H3
• InChIKey: NIPZJBGAOBBIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-(3-ethyl-4-isopropylpiperazin-1-yl)-2-methoxypyridine-3-carbonitrile
• 别名: 4-(3-ethyl-4-isopropyl-1-piperazinyl)-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.082059115
• LogD (pH = 7.4): 1.8567848
• Log P: 2.7160997
• 摩尔折射率: 84.9883 cm^3
• 极化性: 32.292763 Å^3
• 极化表面积: 52.39 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: 3.57
• LOG S: -3.61
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4