1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(naphthalen-2-yloxy)propan-1-one

• ChemBase ID: 688028
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C(=O)(N1CCC(Cn2cncc2)CC1)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C22H25N3O2/c1-17(27-21-7-6-19-4-2-3-5-20(19)14-21)22(26)25-11-8-18(9-12-25)15-24-13-10-23-16-24/h2-7,10,13-14,16-18H,8-9,11-12,15H2,1H3
• InChIKey: PUEKPBOBKIBIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(naphthalen-2-yloxy)propan-1-one
• IUPAC Traditional name: 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(naphthalen-2-yloxy)propan-1-one
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[2-(2-naphthyloxy)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.292557
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3352695
• LogD (pH = 7.4): 2.7994745
• Log P: 2.8678977
• Molar Refractivity: 105.356 cm^3
• Polarizability: 41.903564 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -4.4
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5