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

• ChemBase ID: 357706
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H29N5O2/c1-22-18(14-23-9-6-16(25)7-10-23)20-21-19(22)15-4-2-8-24(12-15)13-17-5-3-11-26-17/h3,5,11,15-16,25H,2,4,6-10,12-14H2,1H3
• InChIKey: AUJYHPUFRTWVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7901053
• LogD (pH = 7.4): -1.1102499
• Log P: 9.40787E-4
• Molar Refractivity: 102.7362 cm^3
• Polarizability: 38.72408 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.33
• LOG S: -1.09
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 5