4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

• ChemBase ID: 852483
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(c2cc(ncn2)COC)CCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25N3O2/c1-29-14-19-12-22(26-15-25-19)27-11-3-5-18(13-27)24(28)21-10-9-17-8-7-16-4-2-6-20(21)23(16)17/h2,4,6,9-10,12,15,18H,3,5,7-8,11,13-14H2,1H3
• InChIKey: YANJLCOPHFVJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• Synonyms: 1,2-dihydroacenaphthylen-5-yl{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.182062
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2251534
• LogD (pH = 7.4): 4.245076
• Log P: 4.245336
• Molar Refractivity: 115.2847 cm^3
• Polarizability: 44.327847 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -6.25
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5