ethyl 4-(cyclopropylmethyl)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 691559
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nccn1c1cccc(c1)C)CC1CC1
• InChI: InChI=1S/C23H31N3O2/c1-3-28-22(27)23(16-19-7-8-19)9-12-25(13-10-23)17-21-24-11-14-26(21)20-6-4-5-18(2)15-20/h4-6,11,14-15,19H,3,7-10,12-13,16-17H2,1-2H3
• InChIKey: YSNQPHDOTJURGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(cyclopropylmethyl)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(cyclopropylmethyl)-1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 4-(cyclopropylmethyl)-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7309391
• LogD (pH = 7.4): 3.9870648
• Log P: 4.1086526
• Molar Refractivity: 121.2663 cm^3
• Polarizability: 43.959644 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.29
• LOG S: -4.77
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6