(1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 675900
• Molecular Formular: C20H35N3O4S
• Molecular Mass: 413.5746
• Monoisotopic Mass: 413.23482762
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CC(CO)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCCC(C1)CO
• InChI: InChI=1S/C20H35N3O4S/c1-27-12-11-23-18(15-22-10-6-7-17(14-22)16-24)13-21-20(23)28(25,26)19-8-4-2-3-5-9-19/h13,17,19,24H,2-12,14-16H2,1H3
• InChIKey: AYKXDSNNIKSFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-yl)methanol
• Synonyms: (1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431446
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4928217
• LogD (pH = 7.4): 1.7806294
• Log P: 1.7858675
• Molar Refractivity: 110.7428 cm^3
• Polarizability: 43.93127 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.68
• LOG S: -1.7
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7