7-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 663449
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H21N5O3/c1-23-10-20-22-18(23)12-2-4-24(5-3-12)9-14-6-13-7-16-17(27-11-26-16)8-15(13)21-19(14)25/h6-8,10,12H,2-5,9,11H2,1H3,(H,21,25)
• InChIKey: VDQSELNVDPCPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 7-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 7-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570117
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1307213
• LogD (pH = 7.4): -0.3582048
• Log P: 0.581423
• Molar Refractivity: 103.2093 cm^3
• Polarizability: 37.70795 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -3.4
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 3