N-(3-methoxyphenyl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 334722
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(nc[nH]c1C)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1nc[nH]c1C
• InChI: InChI=1S/C20H28N4O2/c1-15-19(22-14-21-15)13-24-10-8-16(9-11-24)6-7-20(25)23-17-4-3-5-18(12-17)26-2/h3-5,12,14,16H,6-11,13H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: DTAXXMRHZOSFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methoxyphenyl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.193476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21451604
• LogD (pH = 7.4): 1.2062013
• Log P: 2.0601172
• Molar Refractivity: 104.4815 cm^3
• Polarizability: 39.583736 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.35
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7