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

• ChemBase ID: 838218
• Molecular Formular: C22H31N5OS
• Molecular Mass: 413.57944
• Monoisotopic Mass: 413.22493164
• SMILES: n1(c2nccs2)c(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccn1c1nccs1)NC1CC1
• InChI: InChI=1S/C22H31N5OS/c28-21(24-18-3-4-18)17-5-13-26(14-6-17)19-7-11-25(12-8-19)16-20-2-1-10-27(20)22-23-9-15-29-22/h1-2,9-10,15,17-19H,3-8,11-14,16H2,(H,24,28)
• InChIKey: DNTYPBKLZOKQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• Synonyms: N-cyclopropyl-1'-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2774951
• LogD (pH = 7.4): -0.39797944
• Log P: 2.12142
• Molar Refractivity: 126.6754 cm^3
• Polarizability: 45.113743 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.87
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6