N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 844730
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)CCC2N(C)CCCC2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)n1ccnc1C)CCC1CCCCN1C
• InChI: InChI=1S/C20H28N4O/c1-16-21-12-14-24(16)19-8-6-17(7-9-19)15-22-20(25)11-10-18-5-3-4-13-23(18)2/h6-9,12,14,18H,3-5,10-11,13,15H2,1-2H3,(H,22,25)
• InChIKey: VTWFZNJUDQHZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.859055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2084935
• LogD (pH = 7.4): -0.11336282
• Log P: 2.1313958
• Molar Refractivity: 111.0599 cm^3
• Polarizability: 39.61022 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: 2.12
• LOG S: -3.49
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6