4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropyl)piperidine

• ChemBase ID: 658986
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: n1(c(nnc1C1CCN(CC(C)(C)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)(C)C
• InChI: InChI=1S/C19H30N6/c1-19(2,3)13-23-9-6-15(7-10-23)18-22-21-17(25(18)16-4-5-16)12-24-11-8-20-14-24/h8,11,14-16H,4-7,9-10,12-13H2,1-3H3
• InChIKey: UZDJIBXJARGBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropyl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropyl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1125877
• LogD (pH = 7.4): -0.18570244
• Log P: 1.7184049
• Molar Refractivity: 101.4373 cm^3
• Polarizability: 38.281643 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: 1.69
• LOG S: -2.13
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6