2-[4-(2-cyanophenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide

• ChemBase编号: 441800
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1ccccc1C#N
• InChI: InChI=1S/C19H21N5O/c1-2-21-19(25)16-7-5-9-22-18(16)24-12-10-23(11-13-24)17-8-4-3-6-15(17)14-20/h3-9H,2,10-13H2,1H3,(H,21,25)
• InChIKey: SWOMVRYCFVXEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-cyanophenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-cyanophenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• 别名: 2-[4-(2-cyanophenyl)-1-piperazinyl]-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.211118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3441238
• LogD (pH = 7.4): 2.4814444
• Log P: 2.483535
• 摩尔折射率: 99.6371 cm^3
• 极化性: 36.290165 Å^3
• 极化表面积: 72.26 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4