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

• ChemBase ID: 788004
• Molecular Formular: C21H27ClN6
• Molecular Mass: 398.93228
• Monoisotopic Mass: 398.19857257
• SMILES: n1c2n(nc1CN(CC1CN(CCc3ccc(Cl)cc3)CCC1)C)cccn2
• Canonical SMILES: CN(Cc1nn2c(n1)nccc2)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN6/c1-26(16-20-24-21-23-10-3-12-28(21)25-20)14-18-4-2-11-27(15-18)13-9-17-5-7-19(22)8-6-17/h3,5-8,10,12,18H,2,4,9,11,13-16H2,1H3
• InChIKey: VHGJGFVCZAOPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.08034615
• LogD (pH = 7.4): 1.7118168
• Log P: 3.8644912
• Molar Refractivity: 126.001 cm^3
• Polarizability: 43.63001 Å^3
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -3.6
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 7