1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione

• ChemBase ID: 316463
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-17-16-22-11-10-19(17)23-12-5-13-24(15-14-23)21(26)9-8-20(25)18-6-3-2-4-7-18/h2-4,6-7,10-11,16H,5,8-9,12-15H2,1H3
• InChIKey: VARWIZPBUJYHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione
• IUPAC Traditional name: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione
• Synonyms: 4-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-oxo-1-phenyl-1-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.962952
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1056483
• LogD (pH = 7.4): 1.1658467
• Log P: 2.090114
• Molar Refractivity: 103.268 cm^3
• Polarizability: 39.029453 Å^3
• Polar Surface Area: 53.51 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: 2.53
• LOG S: -3.92
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5