1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 646194
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCn1ncnc1
• InChI: InChI=1S/C23H24N4O2/c28-21(10-12-27-15-24-14-25-27)26-11-2-4-18(13-26)23(29)20-9-8-17-7-6-16-3-1-5-19(20)22(16)17/h1,3,5,8-9,14-15,18H,2,4,6-7,10-13H2
• InChIKey: WZCCFFNRVZAIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310713
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6055996
• LogD (pH = 7.4): 2.6058395
• Log P: 2.6058426
• Molar Refractivity: 123.3105 cm^3
• Polarizability: 43.256557 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.21
• LOG S: -3.47
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5