(4S)-4-acetamido-5-oxo-5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pentanamide

• ChemBase ID: 354422
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)[C@@H](NC(=O)C)CCC(=O)N)CC1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC(CC1)c1nccn1C(C)C)CCC(=O)N
• InChI: InChI=1S/C18H29N5O3/c1-12(2)23-11-8-20-17(23)14-6-9-22(10-7-14)18(26)15(21-13(3)24)4-5-16(19)25/h8,11-12,14-15H,4-7,9-10H2,1-3H3,(H2,19,25)(H,21,24)/t15-/m0/s1
• InChIKey: KLFYYPHBENPXEB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-acetamido-5-oxo-5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pentanamide
• IUPAC Traditional name: (4S)-4-acetamido-5-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-5-oxopentanamide
• Synonyms: (4S)-4-(acetylamino)-5-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-5-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.523855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6771245
• LogD (pH = 7.4): -1.037261
• Log P: -1.0081925
• Molar Refractivity: 97.4251 cm^3
• Polarizability: 37.63242 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.57
• LOG S: -2.67
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 7