N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 781125
• Molecular Formular: C24H36N4O3
• Molecular Mass: 428.56764
• Monoisotopic Mass: 428.27874103
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C24H36N4O3/c1-5-23-26-17(2)21(27-23)16-28-12-6-7-18(15-28)8-11-24(29)25-14-19-9-10-20(30-3)13-22(19)31-4/h9-10,13,18H,5-8,11-12,14-16H2,1-4H3,(H,25,29)(H,26,27)
• InChIKey: GOYZXDDOWMFECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.402334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8390109
• LogD (pH = 7.4): 1.3458632
• Log P: 2.281243
• Molar Refractivity: 122.831 cm^3
• Polarizability: 47.559086 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.8
• LOG S: -4.42
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7