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

• ChemBase ID: 759042
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CNC(=O)c2c(cco2)C)CCC1
• Canonical SMILES: O=C(c1occc1C)NCC1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)23-9-7-20-17(23)13-22-8-4-5-16(12-22)11-21-19(24)18-15(3)6-10-25-18/h6-7,9-10,14,16H,4-5,8,11-13H2,1-3H3,(H,21,24)
• InChIKey: CVBZVBLRQUBVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20093405
• LogD (pH = 7.4): 1.6074891
• Log P: 1.8264225
• Molar Refractivity: 98.594 cm^3
• Polarizability: 37.341278 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.49
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6