N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 399107
• Molecular Formular: C31H34ClN3O5
• Molecular Mass: 564.07176
• Monoisotopic Mass: 563.21869888
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cc1cc(OC)ccc1OC)Cc1ccco1
• InChI: InChI=1S/C31H34ClN3O5/c1-38-26-9-10-29(39-2)23(14-26)15-30(37)35(19-27-6-4-12-40-27)18-24-13-22-7-8-25(32)16-28(22)33-31(24)34-11-3-5-21(17-34)20-36/h4,6-10,12-14,16,21,36H,3,5,11,15,17-20H2,1-2H3
• InChIKey: OHCHAKTYHDOAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
• Synonyms: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-2-(2,5-dimethoxyphenyl)-N-(2-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6770134
• LogD (pH = 7.4): 4.728966
• Log P: 4.729672
• Molar Refractivity: 155.4354 cm^3
• Polarizability: 60.536213 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.78
• LOG S: -5.92
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 8