3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 530223
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C21H26N4O2/c1-15-14-22-8-7-19(15)24-9-4-10-25(12-11-24)21(27)17-13-16-5-2-3-6-18(16)23-20(17)26/h7-8,13-14H,2-6,9-12H2,1H3,(H,23,26)
• InChIKey: BVUBFTGZZWABDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.970107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30279458
• LogD (pH = 7.4): 0.36288986
• Log P: 1.1965177
• Molar Refractivity: 107.4574 cm^3
• Polarizability: 39.704857 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.27
• LOG S: -2.96
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2