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

• ChemBase ID: 705585
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: c1(n(ccn1)C)CN1CC(CCNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H30N4O/c1-17(2,3)16(22)19-8-7-14-6-5-10-21(12-14)13-15-18-9-11-20(15)4/h9,11,14H,5-8,10,12-13H2,1-4H3,(H,19,22)
• InChIKey: NPVBWBQAXZTISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.946236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17499833
• LogD (pH = 7.4): 1.4030591
• Log P: 1.8277453
• Molar Refractivity: 89.7262 cm^3
• Polarizability: 34.846542 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: 1.2
• LOG S: -2.46
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6