({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]amine

• ChemBase ID: 509289
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: n1c([nH]nc1C)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1[nH]nc(n1)C)C
• InChI: InChI=1S/C20H31N5O/c1-16-21-20(23-22-16)15-24(2)13-18-5-4-11-25(14-18)12-10-17-6-8-19(26-3)9-7-17/h6-9,18H,4-5,10-15H2,1-3H3,(H,21,22,23)
• InChIKey: PAPUMIHIYWQZFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]amine
• IUPAC Traditional name: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]amine
• Synonyms: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methyl[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3235126
• LogD (pH = 7.4): 0.29966927
• Log P: 1.2164198
• Molar Refractivity: 107.4147 cm^3
• Polarizability: 40.79061 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -2.68
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 8