4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 862332
• Molecular Formular: C17H26N6S
• Molecular Mass: 346.49354
• Monoisotopic Mass: 346.19396586
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nccs1)CN1CCCCC1
• InChI: InChI=1S/C17H26N6S/c1-21-15(13-22-8-3-2-4-9-22)19-20-16(21)14-5-10-23(11-6-14)17-18-7-12-24-17/h7,12,14H,2-6,8-11,13H2,1H3
• InChIKey: MXWGRYPVIUHSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• Synonyms: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.35582998
• LogD (pH = 7.4): 1.6927803
• Log P: 1.8267831
• Molar Refractivity: 99.4846 cm^3
• Polarizability: 36.786232 Å^3
• Polar Surface Area: 50.08 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: 1.47
• LOG S: -1.97
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4