4-[4-(3-aminopentan-3-yl)-1H-1,2,3-triazol-1-yl]-N-cycloheptylpiperidine-1-carboxamide

• ChemBase ID: 601337
• Molecular Formular: C20H36N6O
• Molecular Mass: 376.53944
• Monoisotopic Mass: 376.2950598
• SMILES: c1(nnn(c1)C1CCN(C(=O)NC2CCCCCC2)CC1)C(N)(CC)CC
• Canonical SMILES: CCC(c1nnn(c1)C1CCN(CC1)C(=O)NC1CCCCCC1)(CC)N
• InChI: InChI=1S/C20H36N6O/c1-3-20(21,4-2)18-15-26(24-23-18)17-11-13-25(14-12-17)19(27)22-16-9-7-5-6-8-10-16/h15-17H,3-14,21H2,1-2H3,(H,22,27)
• InChIKey: PCGHCPJEVWNHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-aminopentan-3-yl)-1H-1,2,3-triazol-1-yl]-N-cycloheptylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(3-aminopentan-3-yl)-1,2,3-triazol-1-yl]-N-cycloheptylpiperidine-1-carboxamide
• Synonyms: 4-[4-(1-amino-1-ethylpropyl)-1H-1,2,3-triazol-1-yl]-N-cycloheptyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.849607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20448494
• LogD (pH = 7.4): 1.1967858
• Log P: 2.6617155
• Molar Refractivity: 118.4357 cm^3
• Polarizability: 41.81935 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.85
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5