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

• ChemBase ID: 842459
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCN2OCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCN1CCCCO1
• InChI: InChI=1S/C25H30N2O3/c28-23(12-15-27-14-1-2-16-30-27)26-13-4-6-20(17-26)25(29)22-11-10-19-9-8-18-5-3-7-21(22)24(18)19/h3,5,7,10-11,20H,1-2,4,6,8-9,12-17H2
• InChIKey: YIVDUBAKLDGSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310715
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.100164
• LogD (pH = 7.4): 3.1002867
• Log P: 3.1002884
• Molar Refractivity: 117.6563 cm^3
• Polarizability: 46.603546 Å^3
• Polar Surface Area: 49.85 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: 4.4
• LOG S: -2.98
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5