1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 680263
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: N1(C(=O)Cn2ncnc2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)Cn1cncn1
• InChI: InChI=1S/C20H20N4O2/c25-19(12-24-14-21-13-22-24)23-9-3-6-18(11-23)20(26)17-8-7-15-4-1-2-5-16(15)10-17/h1-2,4-5,7-8,10,13-14,18H,3,6,9,11-12H2
• InChIKey: YPHBVTCOTFXBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 2-naphthyl[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.71
• LOG S: -2.74
• Polar Surface Area: 68.09 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.317778
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8055084
• LogD (pH = 7.4): 1.8057104
• Log P: 1.8057129
• Molar Refractivity: 110.3309 cm^3
• Polarizability: 38.61478 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4