8-methyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)quinoline

• ChemBase ID: 657609
• Molecular Formular: C23H25N5S
• Molecular Mass: 403.5431
• Monoisotopic Mass: 403.18306683
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCC(c2n(cnn2)C)CC1)c1sccc1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C23H25N5S/c1-16-5-3-6-18-13-19(22(25-21(16)18)20-7-4-12-29-20)14-28-10-8-17(9-11-28)23-26-24-15-27(23)2/h3-7,12-13,15,17H,8-11,14H2,1-2H3
• InChIKey: OVRCTQAKQHRAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)quinoline
• IUPAC Traditional name: 8-methyl-3-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)quinoline
• Synonyms: 8-methyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-2-(2-thienyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7305591
• LogD (pH = 7.4): 2.322967
• Log P: 3.9334636
• Molar Refractivity: 119.5219 cm^3
• Polarizability: 47.426712 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -4.02
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4