1-[3-(6-aminopyridin-3-yl)-1-(2-ethoxyphenyl)prop-2-yn-1-yl]piperidine-4-carboxamide

• ChemBase编号: 789659
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(#Cc1cnc(N)cc1)C(N1CCC(C(=O)N)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(N1CCC(CC1)C(=O)N)C#Cc1ccc(nc1)N
• InChI: InChI=1S/C22H26N4O2/c1-2-28-20-6-4-3-5-18(20)19(9-7-16-8-10-21(23)25-15-16)26-13-11-17(12-14-26)22(24)27/h3-6,8,10,15,17,19H,2,11-14H2,1H3,(H2,23,25)(H2,24,27)
• InChIKey: OAYRFRDLEATTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-aminopyridin-3-yl)-1-(2-ethoxyphenyl)prop-2-yn-1-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(6-aminopyridin-3-yl)-1-(2-ethoxyphenyl)prop-2-yn-1-yl]piperidine-4-carboxamide
• 别名: 1-[3-(6-aminopyridin-3-yl)-1-(2-ethoxyphenyl)prop-2-yn-1-yl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.608126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0013740609
• LogD (pH = 7.4): 1.9083916
• Log P: 2.1858907
• 摩尔折射率: 108.7883 cm^3
• 极化性: 41.991062 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 7