1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-methoxypiperidine

• ChemBase ID: 392086
• Molecular Formular: C20H35N3O4S
• Molecular Mass: 413.5746
• Monoisotopic Mass: 413.23482762
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CCC(CC1)OC)CCOC
• Canonical SMILES: COCCn1c(CN2CCC(CC2)OC)cnc1S(=O)(=O)C1CCCCCC1
• InChI: InChI=1S/C20H35N3O4S/c1-26-14-13-23-17(16-22-11-9-18(27-2)10-12-22)15-21-20(23)28(24,25)19-7-5-3-4-6-8-19/h15,18-19H,3-14,16H2,1-2H3
• InChIKey: BRWJMJBYKCUKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6422379
• LogD (pH = 7.4): 1.9218029
• Log P: 1.9268365
• Molar Refractivity: 110.7748 cm^3
• Polarizability: 44.002155 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.64
• LOG S: -0.72
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6