1-(3-methoxybenzenesulfonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 770697
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CCOC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)S(=O)(=O)c1cccc(c1)OC
• InChI: InChI=1S/C18H25N3O4S/c1-24-13-12-20-11-8-19-18(20)15-6-9-21(10-7-15)26(22,23)17-5-3-4-16(14-17)25-2/h3-5,8,11,14-15H,6-7,9-10,12-13H2,1-2H3
• InChIKey: GNHBEKJFKZZWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzenesulfonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(3-methoxybenzenesulfonyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(3-methoxyphenyl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6475525
• LogD (pH = 7.4): 1.290457
• Log P: 1.3199549
• Molar Refractivity: 99.6044 cm^3
• Polarizability: 39.17818 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -3.69
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6