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

• ChemBase ID: 632443
• Molecular Formular: C20H27ClN4O
• Molecular Mass: 374.90758
• Monoisotopic Mass: 374.18733918
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C20H27ClN4O/c1-2-25-14-11-22-19(25)15-24-12-9-16(10-13-24)7-8-20(26)23-18-6-4-3-5-17(18)21/h3-6,11,14,16H,2,7-10,12-13,15H2,1H3,(H,23,26)
• InChIKey: FSYPUTPEAOUQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1710703
• LogD (pH = 7.4): 2.759973
• Log P: 3.1944504
• Molar Refractivity: 107.1679 cm^3
• Polarizability: 40.782345 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.65
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6