4-({4-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase ID: 557979
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2sccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccs1)CN1CCOCC1
• InChI: InChI=1S/C18H27N5OS/c1-21-17(14-22-7-9-24-10-8-22)19-20-18(21)15-4-2-6-23(12-15)13-16-5-3-11-25-16/h3,5,11,15H,2,4,6-10,12-14H2,1H3
• InChIKey: QOOQMUVDXMJFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-({4-methyl-5-[1-(2-thienylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9187131
• LogD (pH = 7.4): -0.22684361
• Log P: 1.3170155
• Molar Refractivity: 102.5854 cm^3
• Polarizability: 38.742287 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -2.01
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5