1-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 535196
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(nnn(c1)C1CN(CC(C)C)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: CC(CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C17H29N5O/c1-14(2)11-20-8-6-7-15(12-20)22-13-16(18-19-22)17(23)21-9-4-3-5-10-21/h13-15H,3-12H2,1-2H3
• InChIKey: GZCBKSXBIFHMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-(2-methylpropyl)-3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-isobutyl-3-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0028
• LogD (pH = 7.4): 0.49148217
• Log P: 2.282951
• Molar Refractivity: 102.9347 cm^3
• Polarizability: 34.879837 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -2.62
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3