N-cyclopropyl-3-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}propanamide

• ChemBase ID: 392674
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H26N4O2/c26-19(24-18-5-6-18)7-4-15-8-12-25(13-9-15)21(27)17-3-1-2-16(14-17)20-22-10-11-23-20/h1-3,10-11,14-15,18H,4-9,12-13H2,(H,22,23)(H,24,26)
• InChIKey: GOKRUDKGFIXMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1018028
• LogD (pH = 7.4): 1.7376136
• Log P: 1.7661172
• Molar Refractivity: 114.4743 cm^3
• Polarizability: 40.246017 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -5.03
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6