6,8-dimethyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 736319
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H25N5O/c1-13-8-14(2)18-16(9-13)10-17(20(26)22-18)11-25-6-4-15(5-7-25)19-23-21-12-24(19)3/h8-10,12,15H,4-7,11H2,1-3H3,(H,22,26)
• InChIKey: SLMSMLUJPTVEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6,8-dimethyl-3-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6,8-dimethyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8950122
• LogD (pH = 7.4): 0.8557416
• Log P: 1.9850323
• Molar Refractivity: 107.5248 cm^3
• Polarizability: 38.73782 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.73
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3