1-cycloheptanecarbonyl-3-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 421727
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: N1(C(=O)C2CCCCCC2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)C1CCCCCC1
• InChI: InChI=1S/C16H25N3O/c20-16(13-6-3-1-2-4-7-13)19-11-5-8-14(12-19)15-17-9-10-18-15/h9-10,13-14H,1-8,11-12H2,(H,17,18)
• InChIKey: NYVLAAJTTWSJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptanecarbonyl-3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-cycloheptanecarbonyl-3-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-(cycloheptylcarbonyl)-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6493156
• LogD (pH = 7.4): 2.3626125
• Log P: 2.405339
• Molar Refractivity: 79.1002 cm^3
• Polarizability: 30.831203 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.3
• LOG S: -3.17
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2