3-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide

• ChemBase ID: 716730
• Molecular Formular: C21H34N6O2
• Molecular Mass: 402.53366
• Monoisotopic Mass: 402.27432436
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CN(C(=O)N)CCC2)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)Cn1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C21H34N6O2/c22-21(29)26-10-4-7-18(14-26)20(28)25-11-8-16(9-12-25)13-27-15-19(23-24-27)17-5-2-1-3-6-17/h15-18H,1-14H2,(H2,22,29)
• InChIKey: WCNBNISYIAOSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC Traditional name: 3-{4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• Synonyms: 3-({4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.875799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5152811
• LogD (pH = 7.4): 1.5152856
• Log P: 1.5152857
• Molar Refractivity: 122.1726 cm^3
• Polarizability: 42.494923 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.69
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4