3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(2-chlorophenyl)propanamide

• ChemBase ID: 327744
• Molecular Formular: C22H31ClN4O
• Molecular Mass: 402.96074
• Monoisotopic Mass: 402.21863931
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H31ClN4O/c1-2-3-8-21-24-15-18(25-21)16-27-13-11-17(12-14-27)9-10-22(28)26-20-7-5-4-6-19(20)23/h4-7,15,17H,2-3,8-14,16H2,1H3,(H,24,25)(H,26,28)
• InChIKey: RWNDDFRTUAGBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(2-chlorophenyl)propanamide
• IUPAC Traditional name: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(2-chlorophenyl)propanamide
• Synonyms: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}-N-(2-chlorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.628089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0345464
• LogD (pH = 7.4): 3.6875942
• Log P: 4.3350096
• Molar Refractivity: 115.943 cm^3
• Polarizability: 44.46642 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.96
• LOG S: -5.66
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7