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

• ChemBase ID: 333444
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)NC2CCCCC2)CC1)Cn1cncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncc1)NC1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-24-17(13-25-12-9-20-14-25)22-23-18(24)15-7-10-26(11-8-15)19(27)21-16-5-3-2-4-6-16/h9,12,14-16H,2-8,10-11,13H2,1H3,(H,21,27)
• InChIKey: CGGZKJWFDUNXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.021352047
• LogD (pH = 7.4): 0.48612225
• Log P: 0.5468318
• Molar Refractivity: 104.9426 cm^3
• Polarizability: 39.20561 Å^3
• Polar Surface Area: 80.87 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: 1.49
• LOG S: -3.18
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4