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

• ChemBase ID: 670920
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-4-ethoxyphenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-cyano-4-ethoxyphenyl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(3-cyano-4-ethoxyphenyl)-4-pyrimidin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8575302
• LogD (pH = 7.4): 1.857557
• Log P: 1.8575577
• Molar Refractivity: 99.3765 cm^3
• Polarizability: 36.987217 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.46
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4