3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase ID: 855930
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C19H26N4OS/c1-13-17(25-14(2)21-13)19(24)23-9-4-7-16(12-23)18-20-8-10-22(18)11-15-5-3-6-15/h8,10,15-16H,3-7,9,11-12H2,1-2H3
• InChIKey: YBTKESMIRCUQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine
• Synonyms: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -3.04

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5292051
• LogD (pH = 7.4): 2.1671472
• Log P: 2.1959317
• Molar Refractivity: 99.4319 cm^3
• Polarizability: 37.77681 Å^3
• Polar Surface Area: 51.02 Å^2