1-{spiro[2.3]hexane-1-carbonyl}-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 494766
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H24N4OS/c24-18(16-10-19(16)4-1-5-19)22-7-2-14(3-8-22)17-20-6-9-23(17)11-15-12-25-13-21-15/h6,9,12-14,16H,1-5,7-8,10-11H2
• InChIKey: RMPXLXFBEGYEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{spiro[2.3]hexane-1-carbonyl}-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-{spiro[2.3]hexane-1-carbonyl}-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(spiro[2.3]hex-1-ylcarbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0724193
• LogD (pH = 7.4): 1.7000867
• Log P: 1.7274797
• Molar Refractivity: 96.8682 cm^3
• Polarizability: 37.405987 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.18
• LOG S: -2.81
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4