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

• ChemBase ID: 333015
• Molecular Formular: C19H34N6O
• Molecular Mass: 362.51286
• Monoisotopic Mass: 362.27940974
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C2CCNCC2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C1CCNCC1
• InChI: InChI=1S/C19H34N6O/c1-23-18(14-24-11-6-17(26)7-12-24)21-22-19(23)15-3-2-10-25(13-15)16-4-8-20-9-5-16/h15-17,20,26H,2-14H2,1H3
• InChIKey: SYHADOWZVFWNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1792555
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -7.415734
• LogD (pH = 7.4): -4.3252144
• Log P: -1.1400207
• Molar Refractivity: 105.8891 cm^3
• Polarizability: 40.422634 Å^3
• Polar Surface Area: 69.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.11
• LOG S: -0.74
• Polar Surface Area: 69.45 Å^2
• Rotatable Bonds: 4