1-{4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 470883
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C2CCN(C(=O)C)CC2)CCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H30N2O2/c1-17(28)26-14-11-21(12-15-26)27-13-3-5-20(16-27)25(29)23-10-9-19-8-7-18-4-2-6-22(23)24(18)19/h2,4,6,9-10,20-21H,3,5,7-8,11-16H2,1H3
• InChIKey: BLUWYBQSHFDBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• Synonyms: (1'-acetyl-1,4'-bipiperidin-3-yl)(1,2-dihydro-5-acenaphthylenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.411573
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10740184
• LogD (pH = 7.4): 1.5680419
• Log P: 2.9797208
• Molar Refractivity: 116.4858 cm^3
• Polarizability: 45.933945 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -2.98
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3