1-({4-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

• ChemBase ID: 327839
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)c2[nH]ccc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H28N6O2/c1-23-17(13-24-10-6-15(26)7-11-24)21-22-18(23)14-4-3-9-25(12-14)19(27)16-5-2-8-20-16/h2,5,8,14-15,20,26H,3-4,6-7,9-13H2,1H3
• InChIKey: TVQFCHRPSNUQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-({4-methyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• Synonyms: 1-({4-methyl-5-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6464877
• LogD (pH = 7.4): -0.74351585
• Log P: -0.70282495
• Molar Refractivity: 105.3107 cm^3
• Polarizability: 39.13545 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.04
• LOG S: -1.48
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4