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

• ChemBase ID: 694239
• Molecular Formular: C22H21ClN2O3
• Molecular Mass: 396.86674
• Monoisotopic Mass: 396.12407022
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(O)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: OC1CCCN(C1)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H21ClN2O3/c23-17-5-3-14(4-6-17)22-16(11-25-7-1-2-18(26)12-25)8-15-9-20-21(28-13-27-20)10-19(15)24-22/h3-6,8-10,18,26H,1-2,7,11-13H2
• InChIKey: PWINAMMHOMDPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.885857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0243896
• LogD (pH = 7.4): 2.7021718
• Log P: 4.108114
• Molar Refractivity: 107.3614 cm^3
• Polarizability: 44.68746 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -4.34
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3