6,7-dimethoxy-4-methyl-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline

• ChemBase ID: 634620
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc2c(cc(c(c2)OC)OC)c(c1)C)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: COc1cc2nc(cc(c2cc1OC)C)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H25N5O2/c1-13-9-19(22-16-11-18(27-4)17(26-3)10-15(13)16)25-7-5-14(6-8-25)20-23-21-12-24(20)2/h9-12,14H,5-8H2,1-4H3
• InChIKey: DHQVHPSCWLEPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-4-methyl-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline
• IUPAC Traditional name: 6,7-dimethoxy-4-methyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline
• Synonyms: 6,7-dimethoxy-4-methyl-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1146965
• LogD (pH = 7.4): 2.374093
• Log P: 2.569002
• Molar Refractivity: 106.9936 cm^3
• Polarizability: 40.55955 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -4.0
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 4