1-cyclohexyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 694901
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: n1nc([nH]c1CNC(=O)C1CN(C2CCCCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCCC1)NCc1nnc([nH]1)C
• InChI: InChI=1S/C16H27N5O/c1-12-18-15(20-19-12)10-17-16(22)13-6-5-9-21(11-13)14-7-3-2-4-8-14/h13-14H,2-11H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: CTNYQPPEUCJEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-cyclohexyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.92
• LOG S: -2.22
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 87.5004 cm^3
• Polarizability: 33.250286 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.976894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0060737
• LogD (pH = 7.4): -2.3683467
• Log P: -0.2054182