2-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-2,3-dihydro-1H-isoindole

• ChemBase ID: 700878
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N5O/c24-18(22-11-14-5-1-2-6-15(14)12-22)17-13-23(21-20-17)10-8-16-7-3-4-9-19-16/h1-2,5-6,13,16,19H,3-4,7-12H2
• InChIKey: YHQWYNSYFDHCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1,3-dihydroisoindole
• Synonyms: 2-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4475766
• LogD (pH = 7.4): -1.0319384
• Log P: 1.7854627
• Molar Refractivity: 104.3874 cm^3
• Polarizability: 35.25439 Å^3
• Polar Surface Area: 63.05 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: 0.18
• LOG S: -3.04
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4