2-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-1-(2-methylpropyl)-1H-1,3-benzodiazole

• ChemBase ID: 603086
• Molecular Formular: C22H30N6
• Molecular Mass: 378.5138
• Monoisotopic Mass: 378.25319499
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCC(n2nnc(c2)C2CC2)CC1
• Canonical SMILES: CC(Cn1c(CN2CCC(CC2)n2nnc(c2)C2CC2)nc2c1cccc2)C
• InChI: InChI=1S/C22H30N6/c1-16(2)13-27-21-6-4-3-5-19(21)23-22(27)15-26-11-9-18(10-12-26)28-14-20(24-25-28)17-7-8-17/h3-6,14,16-18H,7-13,15H2,1-2H3
• InChIKey: OEDRJVNCKOTNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-1-(2-methylpropyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-1-(2-methylpropyl)-1,3-benzodiazole
• Synonyms: 2-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-1-isobutyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6642871
• LogD (pH = 7.4): 3.2326198
• Log P: 3.5100796
• Molar Refractivity: 122.2512 cm^3
• Polarizability: 43.955257 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -3.45
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6