5-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 332862
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)Cn1nnc(c1)C1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)c1nnn(c1)Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H26N6O/c1-4-24-9-5-6-15(12-24)16-13-25(21-20-16)11-14-7-8-17-18(10-14)23(3)19(26)22(17)2/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3
• InChIKey: CMOIXJAIYLSDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{[4-(1-ethylpiperidin-3-yl)-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8739265
• LogD (pH = 7.4): 0.8370911
• Log P: 2.1375768
• Molar Refractivity: 113.012 cm^3
• Polarizability: 38.33999 Å^3
• Polar Surface Area: 57.5 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: 1.75
• LOG S: -3.28
• Polar Surface Area: 60.88 Å^2
• Rotatable Bonds: 4