N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 623087
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H30N4O/c1-14(2)22-10-8-19-17(22)13-21-9-4-5-15(12-21)11-20-18(23)16-6-3-7-16/h8,10,14-16H,3-7,9,11-13H2,1-2H3,(H,20,23)
• InChIKey: BRZRWZLCRQRGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-({1-[(1-isopropylimidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.905723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08150766
• LogD (pH = 7.4): 1.3697407
• Log P: 1.6229448
• Molar Refractivity: 92.4916 cm^3
• Polarizability: 35.95902 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.38
• LOG S: -2.7
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6