1-({1-[(1-cyclohexanecarbonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperazine

• ChemBase ID: 717671
• Molecular Formular: C20H34N6O
• Molecular Mass: 374.52356
• Monoisotopic Mass: 374.27940974
• SMILES: n1nc(cn1CC1CN(C(=O)C2CCCCC2)CCC1)CN1CCNCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)CN1CCNCC1)C1CCCCC1
• InChI: InChI=1S/C20H34N6O/c27-20(18-6-2-1-3-7-18)25-10-4-5-17(13-25)14-26-16-19(22-23-26)15-24-11-8-21-9-12-24/h16-18,21H,1-15H2
• InChIKey: ZMPXMQQEFAEYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(1-cyclohexanecarbonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperazine
• IUPAC Traditional name: 1-({1-[(1-cyclohexanecarbonylpiperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methyl)piperazine
• Synonyms: 1-[(1-{[1-(cyclohexylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7404963
• LogD (pH = 7.4): -0.42769057
• Log P: 1.3765305
• Molar Refractivity: 117.738 cm^3
• Polarizability: 41.481754 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -2.85
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5