1-({4-[(5-cyano-1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase ID: 777755
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(NC(=O)c2ccc(CN3CC(C(=O)N)CCC3)cc2)ncc(s1)C#N
• Canonical SMILES: N#Cc1cnc(s1)NC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H19N5O2S/c19-8-15-9-21-18(26-15)22-17(25)13-5-3-12(4-6-13)10-23-7-1-2-14(11-23)16(20)24/h3-6,9,14H,1-2,7,10-11H2,(H2,20,24)(H,21,22,25)
• InChIKey: GXLZDHWFEPEBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[(5-cyano-1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-({4-[(5-cyano-1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• Synonyms: 1-(4-{[(5-cyano-1,3-thiazol-2-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.051418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3591686
• LogD (pH = 7.4): 0.29714423
• Log P: 1.7601813
• Molar Refractivity: 100.3717 cm^3
• Polarizability: 37.506775 Å^3
• Polar Surface Area: 112.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -3.02
• Polar Surface Area: 112.11 Å^2
• Rotatable Bonds: 5