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

• ChemBase ID: 732570
• Molecular Formular: C24H24N6OS
• Molecular Mass: 444.55196
• Monoisotopic Mass: 444.17323042
• SMILES: n1(c(CN2CC(C(=O)Nc3ccc(c4ncsc4)cc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccn1c1ncccn1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C24H24N6OS/c31-23(28-20-8-6-18(7-9-20)22-16-32-17-27-22)19-4-1-12-29(14-19)15-21-5-2-13-30(21)24-25-10-3-11-26-24/h2-3,5-11,13,16-17,19H,1,4,12,14-15H2,(H,28,31)
• InChIKey: DCRBZKDHWKMJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1131365
• LogD (pH = 7.4): 2.8779883
• Log P: 3.9066265
• Molar Refractivity: 137.3187 cm^3
• Polarizability: 49.053078 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.22
• LOG S: -5.42
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6