N-(3-cyano-4-ethoxyphenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 670920
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(N1CCC(c2ncncc2)CC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C19H21N5O2/c1-2-26-18-4-3-16(11-15(18)12-20)23-19(25)24-9-6-14(7-10-24)17-5-8-21-13-22-17/h3-5,8,11,13-14H,2,6-7,9-10H2,1H3,(H,23,25)
• InChIKey: BUOAABQQTGFSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-ethoxyphenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-ethoxyphenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(3-cyano-4-ethoxyphenyl)-4-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.64953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8575302
• LogD (pH = 7.4): 1.857557
• Log P: 1.8575577
• 摩尔折射率: 99.3765 cm^3
• 极化性: 36.987217 Å^3
• 极化表面积: 91.14 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.46
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4