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

• ChemBase ID: 732968
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H22N2O5/c21-9-18(10-22)2-1-3-20(8-18)7-13-4-12-5-15-16(25-11-24-15)6-14(12)19-17(13)23/h4-6,21-22H,1-3,7-11H2,(H,19,23)
• InChIKey: FWTOMFOZNJUVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.539058
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3422015
• LogD (pH = 7.4): -0.5844851
• Log P: 0.07569917
• Molar Refractivity: 93.4658 cm^3
• Polarizability: 35.427105 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.03
• LOG S: -2.6
• Polar Surface Area: 95.02 Å^2
• Rotatable Bonds: 4