1-(propan-2-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 507168
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: n1nccn1CCCNC(=O)C1CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCCn1nncc1
• InChI: InChI=1S/C14H25N5O/c1-12(2)18-8-3-5-13(11-18)14(20)15-6-4-9-19-10-7-16-17-19/h7,10,12-13H,3-6,8-9,11H2,1-2H3,(H,15,20)
• InChIKey: ORJVMCURCLCQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[3-(1,2,3-triazol-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-isopropyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.669273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.909903
• LogD (pH = 7.4): -1.7906479
• Log P: 0.51796883
• Molar Refractivity: 90.3171 cm^3
• Polarizability: 30.37083 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -1.57
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6