N-({6-[4-(3-chlorophenyl)piperazin-1-yl]-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)-2,2-dimethyloxan-4-amine

• ChemBase ID: 316937
• Molecular Formular: C28H33ClN4O3
• Molecular Mass: 509.03962
• Monoisotopic Mass: 508.22411862
• SMILES: c1(nc2c(cc1CNC1CC(OCC1)(C)C)cc1c(c2)OCO1)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)c1nc2cc3OCOc3cc2cc1CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C28H33ClN4O3/c1-28(2)16-22(6-11-36-28)30-17-20-12-19-13-25-26(35-18-34-25)15-24(19)31-27(20)33-9-7-32(8-10-33)23-5-3-4-21(29)14-23/h3-5,12-15,22,30H,6-11,16-18H2,1-2H3
• InChIKey: LCKGOXIVOAYLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-[4-(3-chlorophenyl)piperazin-1-yl]-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)-2,2-dimethyloxan-4-amine
• IUPAC Traditional name: N-({6-[4-(3-chlorophenyl)piperazin-1-yl]-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)-2,2-dimethyloxan-4-amine
• Synonyms: ({6-[4-(3-chlorophenyl)-1-piperazinyl][1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)(2,2-dimethyltetrahydro-2H-pyran-4-yl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8401098
• LogD (pH = 7.4): 3.0659628
• Log P: 5.0156064
• Molar Refractivity: 142.6222 cm^3
• Polarizability: 55.98806 Å^3
• Polar Surface Area: 59.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.53
• LOG S: -6.38
• Polar Surface Area: 59.09 Å^2
• Rotatable Bonds: 5