1-(1H-imidazol-2-ylmethyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase ID: 822128
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: n1c([nH]cc1)CN1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H25N3O/c1-22-17-6-2-4-15(12-17)7-8-16-5-3-11-21(13-16)14-18-19-9-10-20-18/h2,4,6,9-10,12,16H,3,5,7-8,11,13-14H2,1H3,(H,19,20)
• InChIKey: UJATVKKRWIQFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8754254
• LogD (pH = 7.4): 2.452461
• Log P: 2.949948
• Molar Refractivity: 89.2563 cm^3
• Polarizability: 34.716038 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -3.19
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5