2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 636810
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H20N6OS/c19-16(25)15-12-26-18(22-15)24-7-2-4-14(11-24)17-21-6-8-23(17)10-13-3-1-5-20-9-13/h1,3,5-6,8-9,12,14H,2,4,7,10-11H2,(H2,19,25)
• InChIKey: IHWXANGYLOABPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7358888
• LogD (pH = 7.4): 1.714761
• Log P: 1.8215042
• Molar Refractivity: 100.2648 cm^3
• Polarizability: 37.39135 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.7
• LOG S: -1.3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5