1-cycloheptanecarbonyl-3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

• ChemBase ID: 784322
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: n1nc(cn1CC1CN(C(=O)C2CCCCCC2)CCC1)C1CC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C1CC1)C1CCCCCC1
• InChI: InChI=1S/C19H30N4O/c24-19(17-7-3-1-2-4-8-17)22-11-5-6-15(12-22)13-23-14-18(20-21-23)16-9-10-16/h14-17H,1-13H2
• InChIKey: NFEJJSZACKWQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptanecarbonyl-3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 1-cycloheptanecarbonyl-3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine
• Synonyms: 1-(cycloheptylcarbonyl)-3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2453172
• LogD (pH = 7.4): 3.245325
• Log P: 3.2453253
• Molar Refractivity: 105.5538 cm^3
• Polarizability: 36.512234 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -3.85
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4