1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 402604
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H28N6O2/c1-24-12-10-21-19(24)18(27)15-7-6-11-25(13-15)20(28)17-14-26(23-22-17)16-8-4-2-3-5-9-16/h10,12,14-16H,2-9,11,13H2,1H3
• InChIKey: SOGNPPNEMRTWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• Synonyms: {1-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689068
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.397729
• LogD (pH = 7.4): 2.4137118
• Log P: 2.4139202
• Molar Refractivity: 116.8071 cm^3
• Polarizability: 39.784203 Å^3
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.93
• LOG S: -4.22
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4