4-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)thiomorpholine

• ChemBase ID: 492179
• Molecular Formular: C18H26N6S
• Molecular Mass: 358.50424
• Monoisotopic Mass: 358.19396586
• SMILES: n1n(cc(n1)CN1CCSCC1)C1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)n1nnc(c1)CN1CCSCC1
• InChI: InChI=1S/C18H26N6S/c1-15-12-18(2-5-19-15)23-6-3-17(4-7-23)24-14-16(20-21-24)13-22-8-10-25-11-9-22/h2,5,12,14,17H,3-4,6-11,13H2,1H3
• InChIKey: ZYVRSHOKZCEWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)thiomorpholine
• IUPAC Traditional name: 4-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)thiomorpholine
• Synonyms: 4-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9785766
• LogD (pH = 7.4): -0.044866707
• Log P: 1.2358816
• Molar Refractivity: 115.0832 cm^3
• Polarizability: 39.31885 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: 1.68
• LOG S: -2.24
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4