propan-2-yl 4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carboxylate

• ChemBase ID: 671436
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1(c(ncc1)C1CCN(C(=O)OC(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)c1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-15(2)24-19(23)21-11-8-17(9-12-21)18-20-10-13-22(18)14-16-6-4-3-5-7-16/h3-7,10,13,15,17H,8-9,11-12,14H2,1-2H3
• InChIKey: VGKLPENDOQXKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: isopropyl 4-(1-benzylimidazol-2-yl)piperidine-1-carboxylate
• Synonyms: isopropyl 4-(1-benzyl-1H-imidazol-2-yl)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3709037
• LogD (pH = 7.4): 3.0040467
• Log P: 3.032184
• Molar Refractivity: 93.7513 cm^3
• Polarizability: 36.240788 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -3.83
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5