N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 532292
• Molecular Formular: C21H29ClN4O2
• Molecular Mass: 404.93356
• Monoisotopic Mass: 404.19790387
• SMILES: c1(n(ccn1)CC)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1nccn1CC)Cl
• InChI: InChI=1S/C21H29ClN4O2/c1-3-26-12-10-23-20(26)15-25-11-4-5-16(14-25)6-9-21(27)24-18-13-17(22)7-8-19(18)28-2/h7-8,10,12-13,16H,3-6,9,11,14-15H2,1-2H3,(H,24,27)
• InChIKey: SBCKLVMLWQHTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3007032
• LogD (pH = 7.4): 2.8049197
• Log P: 3.114733
• Molar Refractivity: 113.5541 cm^3
• Polarizability: 43.29204 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.48
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6