1-(2-methylphenyl)-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane

• ChemBase ID: 823998
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H30N6O/c1-17-6-2-3-8-20(17)25-10-5-11-26(13-12-25)21(28)19-16-27(24-23-19)15-18-7-4-9-22-14-18/h2-3,6,8,16,18,22H,4-5,7,9-15H2,1H3
• InChIKey: MEYTWCZAADTKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylphenyl)-4-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-1,4-diazepane
• Synonyms: 1-(2-methylphenyl)-4-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1961032
• LogD (pH = 7.4): -0.60047
• Log P: 2.1616094
• Molar Refractivity: 123.149 cm^3
• Polarizability: 41.850452 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.86
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4