1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 598689
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)COCC2OCCC2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C18H29N3O4/c1-23-12-10-21-9-6-19-18(21)15-4-7-20(8-5-15)17(22)14-24-13-16-3-2-11-25-16/h6,9,15-16H,2-5,7-8,10-14H2,1H3
• InChIKey: SUFVDLIIUINXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethanone
• Synonyms: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(tetrahydrofuran-2-ylmethoxy)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.819077
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.55988556
• LogD (pH = 7.4): 0.08302933
• Log P: 0.11252873
• Molar Refractivity: 94.0993 cm^3
• Polarizability: 36.55856 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.1
• LOG S: -2.99
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 8