3-[2-(2-methylphenyl)ethyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase ID: 416050
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H23N5O/c1-15-6-2-3-8-17(15)10-9-16-7-4-12-24(14-16)19(26)18-22-20-21-11-5-13-25(20)23-18/h2-3,5-6,8,11,13,16H,4,7,9-10,12,14H2,1H3
• InChIKey: ZEEKKKIYDXBTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methylphenyl)ethyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC Traditional name: 3-[2-(2-methylphenyl)ethyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0109115
• LogD (pH = 7.4): 4.0109115
• Log P: 4.0109115
• Molar Refractivity: 113.0894 cm^3
• Polarizability: 37.809654 Å^3
• Polar Surface Area: 63.39 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: 2.67
• LOG S: -4.03
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4