({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}amine

• ChemBase ID: 792005
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: n1c2n(nc1CN(CC1CN(CCc3ccc(cc3)OC)CCC1)C)cccn2
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1nn2c(n1)nccc2)C
• InChI: InChI=1S/C22H30N6O/c1-26(17-21-24-22-23-11-4-13-28(22)25-21)15-19-5-3-12-27(16-19)14-10-18-6-8-20(29-2)9-7-18/h4,6-9,11,13,19H,3,5,10,12,14-17H2,1-2H3
• InChIKey: OTHWOBWSGWSQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6884038
• LogD (pH = 7.4): 0.91956127
• Log P: 3.104219
• Molar Refractivity: 127.6594 cm^3
• Polarizability: 44.289757 Å^3
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.25
• LOG S: -2.99
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 8