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

• ChemBase ID: 317711
• Molecular Formular: C21H35N3O5S
• Molecular Mass: 441.5847
• Monoisotopic Mass: 441.22974224
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CCC(C(=O)OC)CC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C21H35N3O5S/c1-28-14-13-24-18(16-23-11-9-17(10-12-23)20(25)29-2)15-22-21(24)30(26,27)19-7-5-3-4-6-8-19/h15,17,19H,3-14,16H2,1-2H3
• InChIKey: OVMPLZATYZXQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.089536
• LogD (pH = 7.4): 2.1833184
• Log P: 2.1846552
• Molar Refractivity: 115.4503 cm^3
• Polarizability: 45.942978 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.01
• LOG S: -1.35
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 7