1-(5,6,7-trimethoxy-3-{[(thiophen-3-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol

• ChemBase ID: 522722
• Molecular Formular: C23H29N3O4S
• Molecular Mass: 443.55906
• Monoisotopic Mass: 443.18787742
• SMILES: c1(nc2c(c(c(c(c2)OC)OC)OC)cc1CNCc1cscc1)N1CC(O)CCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1cscc1)c(n2)N1CCCC(C1)O
• InChI: InChI=1S/C23H29N3O4S/c1-28-20-10-19-18(21(29-2)22(20)30-3)9-16(12-24-11-15-6-8-31-14-15)23(25-19)26-7-4-5-17(27)13-26/h6,8-10,14,17,24,27H,4-5,7,11-13H2,1-3H3
• InChIKey: KRBJAJNVJBPSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6,7-trimethoxy-3-{[(thiophen-3-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(5,6,7-trimethoxy-3-{[(thiophen-3-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• Synonyms: 1-(5,6,7-trimethoxy-3-{[(3-thienylmethyl)amino]methyl}-2-quinolinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.3649268
• LogD (pH = 7.4): 2.2490256
• Log P: 3.1991146
• Molar Refractivity: 122.5809 cm^3
• Polarizability: 48.174686 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.2
• LOG S: -4.53
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 5