2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)propanamide

• ChemBase ID: 631448
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H28N4O/c1-12-17-9-14(19-12)11-20-7-5-6-13(10-20)8-18-15(21)16(2,3)4/h9,13H,5-8,10-11H2,1-4H3,(H,17,19)(H,18,21)
• InChIKey: XLAAXUZYETYKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)propanamide
• Synonyms: 2,2-dimethyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6837074
• LogD (pH = 7.4): 0.8720115
• Log P: 1.3324275
• Molar Refractivity: 84.7212 cm^3
• Polarizability: 33.007484 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.15
• LOG S: -2.52
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5