1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 492690
• Molecular Formular: C19H28N4O3S2
• Molecular Mass: 424.58062
• Monoisotopic Mass: 424.16028278
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C(c2nccs2)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C19H28N4O3S2/c1-26-10-9-23-16(12-21-19(23)28(24,25)14-15-5-6-15)13-22-8-3-2-4-17(22)18-20-7-11-27-18/h7,11-12,15,17H,2-6,8-10,13-14H2,1H3
• InChIKey: UQIXOBAISFVVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8510121
• LogD (pH = 7.4): 1.8687235
• Log P: 1.8689541
• Molar Refractivity: 109.7444 cm^3
• Polarizability: 43.345325 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.63
• LOG S: -1.11
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8