1-[3-(1H-imidazol-2-yl)benzoyl]-3-(naphthalene-2-carbonyl)piperidine

• ChemBase ID: 633375
• Molecular Formular: C26H23N3O2
• Molecular Mass: 409.47972
• Monoisotopic Mass: 409.17902699
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C26H23N3O2/c30-24(20-11-10-18-5-1-2-6-19(18)15-20)23-9-4-14-29(17-23)26(31)22-8-3-7-21(16-22)25-27-12-13-28-25/h1-3,5-8,10-13,15-16,23H,4,9,14,17H2,(H,27,28)
• InChIKey: NDTHOZUCSDCUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-(naphthalene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-(naphthalene-2-carbonyl)piperidine
• Synonyms: {1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinyl}(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.485959
• LogD (pH = 7.4): 4.121769
• Log P: 4.1502724
• Molar Refractivity: 131.4814 cm^3
• Polarizability: 47.758877 Å^3
• Polar Surface Area: 66.06 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: 4.14
• LOG S: -6.39
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4