1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}naphthalen-2-ol

• ChemBase ID: 827283
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(C(=O)N2CC(c3n(CC4CC4)ccn3)CCC2)c2c(ccc1O)cccc2
• Canonical SMILES: Oc1ccc2c(c1C(=O)N1CCCC(C1)c1nccn1CC1CC1)cccc2
• InChI: InChI=1S/C23H25N3O2/c27-20-10-9-17-4-1-2-6-19(17)21(20)23(28)26-12-3-5-18(15-26)22-24-11-13-25(22)14-16-7-8-16/h1-2,4,6,9-11,13,16,18,27H,3,5,7-8,12,14-15H2
• InChIKey: CIOFAHRHZVXQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}naphthalen-2-ol
• IUPAC Traditional name: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}naphthalen-2-ol
• Synonyms: 1-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.99388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3735626
• LogD (pH = 7.4): 3.9133766
• Log P: 3.9308348
• Molar Refractivity: 109.2373 cm^3
• Polarizability: 42.72263 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -3.71
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4