N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 523507
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H32N4O2/c1-15(2)20-22-9-12-25(20)17(4)21(26)23-13-18-7-10-24(11-8-18)14-19-6-5-16(3)27-19/h5-6,9,12,15,17-18H,7-8,10-11,13-14H2,1-4H3,(H,23,26)
• InChIKey: DOERZTUWRWTYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4625325
• LogD (pH = 7.4): 1.1031622
• Log P: 2.3802078
• Molar Refractivity: 107.2713 cm^3
• Polarizability: 41.23119 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.53
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7