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

• ChemBase ID: 521099
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1(c2c(CNC(=O)CCC3N(C)CCCC3)cccc2)cncc1
• Canonical SMILES: O=C(NCc1ccccc1n1cncc1)CCC1CCCCN1C
• InChI: InChI=1S/C19H26N4O/c1-22-12-5-4-7-17(22)9-10-19(24)21-14-16-6-2-3-8-18(16)23-13-11-20-15-23/h2-3,6,8,11,13,15,17H,4-5,7,9-10,12,14H2,1H3,(H,21,24)
• InChIKey: ZOVITEIWTPXHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.811915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8541868
• LogD (pH = 7.4): -0.13458307
• Log P: 2.008331
• Molar Refractivity: 106.6192 cm^3
• Polarizability: 37.845734 Å^3
• Polar Surface Area: 50.16 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.17
• Polar Surface Area: 50.16 Å^2