2-phenyl-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine

• ChemBase ID: 836590
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)c3ccccc3)CC2)scnc1
• Canonical SMILES: O=C(c1cncs1)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4OS/c24-19(17-12-20-13-25-17)23-10-7-14(8-11-23)16-6-9-21-18(22-16)15-4-2-1-3-5-15/h1-6,9,12-14H,7-8,10-11H2
• InChIKey: HITKDDJYRVKEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine
• IUPAC Traditional name: 2-phenyl-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine
• Synonyms: 2-phenyl-4-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7935362
• LogD (pH = 7.4): 2.7935903
• Log P: 2.793591
• Molar Refractivity: 108.3854 cm^3
• Polarizability: 37.510674 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -4.4
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3