2-(1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 855095
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C(c2ncccc2)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H30N4O3S/c1-28-13-12-25-18(14-23-21(25)29(26,27)16-17-8-9-17)15-24-11-5-3-7-20(24)19-6-2-4-10-22-19/h2,4,6,10,14,17,20H,3,5,7-9,11-13,15-16H2,1H3
• InChIKey: QIGZMUZFSXNCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9583288
• LogD (pH = 7.4): 2.0002325
• Log P: 2.0007942
• Molar Refractivity: 112.5299 cm^3
• Polarizability: 44.622936 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: 1.79
• LOG S: -1.51
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8