5-[(3-fluorophenyl)methyl]-7-{[3-(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: 838946
• Molecular Formular: C26H26FN5O3
• Molecular Mass: 475.5147432
• Monoisotopic Mass: 475.20196794
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CN1CC(c2n(cnn2)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CN2CCCC(C2)c2nncn2C)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C26H26FN5O3/c1-30-15-28-29-25(30)18-5-3-7-31(13-18)14-20-9-19-10-23-24(35-16-34-23)11-22(19)32(26(20)33)12-17-4-2-6-21(27)8-17/h2,4,6,8-11,15,18H,3,5,7,12-14,16H2,1H3
• InChIKey: NTXUEUIZOBIGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4774433
• LogD (pH = 7.4): 1.2564708
• Log P: 2.4685717
• Molar Refractivity: 131.0002 cm^3
• Polarizability: 48.7942 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.68
• LOG S: -4.06
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 5