N-{2-[1-(1H-imidazol-4-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2-methylbenzamide

• ChemBase ID: 865911
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1c(c[nH]c1)CN1CC=C(CC1)CCNC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)NCCC1=CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H24N4O/c1-15-4-2-3-5-18(15)19(24)21-9-6-16-7-10-23(11-8-16)13-17-12-20-14-22-17/h2-5,7,12,14H,6,8-11,13H2,1H3,(H,20,22)(H,21,24)
• InChIKey: PHGRJXSUZJKBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(1H-imidazol-4-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2-methylbenzamide
• IUPAC Traditional name: N-{2-[1-(1H-imidazol-4-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]ethyl}-2-methylbenzamide
• Synonyms: N-{2-[1-(1H-imidazol-4-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.906848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14574966
• LogD (pH = 7.4): 1.5680997
• Log P: 1.8528084
• Molar Refractivity: 97.7626 cm^3
• Polarizability: 36.622395 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -2.9
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6