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

• ChemBase ID: 584002
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H24N4OS/c1-25-19-6-2-4-16(10-19)11-23-8-3-5-17(12-23)20-21-7-9-24(20)13-18-14-26-15-22-18/h2,4,6-7,9-10,14-15,17H,3,5,8,11-13H2,1H3
• InChIKey: GJBJSOVVHHKRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.60050845
• LogD (pH = 7.4): 1.4279481
• Log P: 2.8755896
• Molar Refractivity: 104.2971 cm^3
• Polarizability: 40.141792 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -2.51
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6