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

• ChemBase ID: 481864
• Molecular Formular: C25H25NO3
• Molecular Mass: 387.4709
• Monoisotopic Mass: 387.18344367
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCc2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCc1ccco1
• InChI: InChI=1S/C25H25NO3/c27-23(13-11-20-6-3-15-29-20)26-14-2-5-19(16-26)25(28)22-12-10-18-9-8-17-4-1-7-21(22)24(17)18/h1,3-4,6-7,10,12,15,19H,2,5,8-9,11,13-14,16H2
• InChIKey: CCOWQKBZSQAXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310722
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1361623
• LogD (pH = 7.4): 4.1361623
• Log P: 4.1361623
• Molar Refractivity: 112.9025 cm^3
• Polarizability: 44.20605 Å^3
• Polar Surface Area: 50.52 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: 4.22
• LOG S: -4.71
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5