4-{[1-(2-ethyl-1H-imidazol-1-yl)propan-2-yl]amino}-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 583199
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: C(=O)(N1CCC(NC(Cn2c(ncc2)CC)C)CC1)Nc1ccccc1
• Canonical SMILES: CCc1nccn1CC(NC1CCN(CC1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-3-19-21-11-14-25(19)15-16(2)22-18-9-12-24(13-10-18)20(26)23-17-7-5-4-6-8-17/h4-8,11,14,16,18,22H,3,9-10,12-13,15H2,1-2H3,(H,23,26)
• InChIKey: ZAXXEHXSCMZAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-ethyl-1H-imidazol-1-yl)propan-2-yl]amino}-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-{[1-(2-ethylimidazol-1-yl)propan-2-yl]amino}-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-{[2-(2-ethyl-1H-imidazol-1-yl)-1-methylethyl]amino}-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0277386
• LogD (pH = 7.4): -0.6084543
• Log P: 2.1156235
• Molar Refractivity: 104.9744 cm^3
• Polarizability: 39.965153 Å^3
• Polar Surface Area: 62.19 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: 1.15
• LOG S: -2.78
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6