2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 473315
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(N2CCN(Cc3ncc(cc3)CC)CC2)c(C#N)cccn1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C18H21N5/c1-2-15-5-6-17(21-13-15)14-22-8-10-23(11-9-22)18-16(12-19)4-3-7-20-18/h3-7,13H,2,8-11,14H2,1H3
• InChIKey: QTNXABDDQALMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0641308
• LogD (pH = 7.4): 2.689272
• Log P: 2.7075531
• 摩尔折射率: 91.9906 cm^3
• 极化性: 34.710567 Å^3
• 极化表面积: 56.05 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: 1.53
• LOG S: -0.7
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 4