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

• ChemBase ID: 400821
• Molecular Formular: C20H35N5O
• Molecular Mass: 361.5248
• Monoisotopic Mass: 361.28416077
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CCC(C)C)CCC1)C
• Canonical SMILES: CC(CCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)9-10-19(26)25-13-7-8-17(14-25)20-22-21-18(23(20)3)15-24-11-5-4-6-12-24/h16-17H,4-15H2,1-3H3
• InChIKey: ARRYHVNDPKTLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4416147
• LogD (pH = 7.4): 1.7335892
• Log P: 1.8521142
• Molar Refractivity: 106.7991 cm^3
• Polarizability: 40.6047 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.29
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6