{[1-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

• ChemBase ID: 717216
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1nc(cn1CC1CN(Cc2c(cccc2C)C)CCC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCCN(C1)Cc1c(C)cccc1C
• InChI: InChI=1S/C19H28N6O/c1-14-5-3-6-15(2)18(14)13-24-8-4-7-16(10-24)11-25-12-17(22-23-25)9-21-19(20)26/h3,5-6,12,16H,4,7-11,13H2,1-2H3,(H3,20,21,26)
• InChIKey: NLRPCMQKQGGNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea
• IUPAC Traditional name: [1-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methylurea
• Synonyms: N-[(1-{[1-(2,6-dimethylbenzyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4124331
• LogD (pH = 7.4): -0.1963624
• Log P: 1.9930509
• Molar Refractivity: 114.2554 cm^3
• Polarizability: 39.01461 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.37
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6