1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 753773
• Molecular Formular: C20H24N6OS
• Molecular Mass: 396.50916
• Monoisotopic Mass: 396.17323042
• SMILES: n1c(scc1CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H24N6OS/c1-21-20-24-17(14-28-20)13-25-9-3-5-15(12-25)19(27)23-16-6-2-7-18(11-16)26-10-4-8-22-26/h2,4,6-8,10-11,14-15H,3,5,9,12-13H2,1H3,(H,21,24)(H,23,27)
• InChIKey: SEYOODLGHNNJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6536318
• LogD (pH = 7.4): 2.253509
• Log P: 2.5610738
• Molar Refractivity: 113.8209 cm^3
• Polarizability: 42.63146 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.83
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6