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

• ChemBase ID: 490923
• Molecular Formular: C20H31N5S
• Molecular Mass: 373.55864
• Monoisotopic Mass: 373.23001702
• SMILES: n1(c(nnc1C1CCN(Cc2sc(cc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H31N5S/c1-16-6-7-18(26-16)14-25-12-8-17(9-13-25)20-22-21-19(23(20)2)15-24-10-4-3-5-11-24/h6-7,17H,3-5,8-15H2,1-2H3
• InChIKey: OQCADXQSKIBHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.52
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.05

JChem

• Molar Refractivity: 110.8632 cm^3
• Polarizability: 41.64154 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7215716
• LogD (pH = 7.4): 1.2317629
• Log P: 2.8758354