(3E)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pent-3-en-1-one

• ChemBase ID: 543062
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)C/C=C/C)CCC1
• Canonical SMILES: C/C=C/CC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C16H25N3O/c1-4-5-8-15(20)18-10-6-7-14(12-18)16-17-9-11-19(16)13(2)3/h4-5,9,11,13-14H,6-8,10,12H2,1-3H3/b5-4+
• InChIKey: VGKILSDTDGIEIN-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pent-3-en-1-one
• IUPAC Traditional name: (3E)-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]pent-3-en-1-one
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[(3E)-3-pentenoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4169967
• LogD (pH = 7.4): 2.044668
• Log P: 2.0720787
• Molar Refractivity: 82.3066 cm^3
• Polarizability: 31.23718 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.15
• LOG S: -3.04
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4