1-(3-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 854711
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H22N4OS/c1-15-4-2-5-16(10-15)20(25)24-8-3-6-17(11-24)19-21-7-9-23(19)12-18-13-26-14-22-18/h2,4-5,7,9-10,13-14,17H,3,6,8,11-12H2,1H3
• InChIKey: MJAAMVHVIDMQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(3-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(3-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2622225
• LogD (pH = 7.4): 2.877448
• Log P: 2.9032779
• Molar Refractivity: 103.2042 cm^3
• Polarizability: 38.9401 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: 1.08
• LOG S: -2.79
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4