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

• ChemBase ID: 830997
• Molecular Formular: C19H29N5OS
• Molecular Mass: 375.53146
• Monoisotopic Mass: 375.20928157
• SMILES: n1(c(nnc1C1CCN(Cc2cscc2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C19H29N5OS/c1-22-18(13-24-9-4-17(25)5-10-24)20-21-19(22)16-2-7-23(8-3-16)12-15-6-11-26-14-15/h6,11,14,16-17,25H,2-5,7-10,12-13H2,1H3
• InChIKey: UAFFLRKCPCDFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-methyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-({4-methyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• Synonyms: 1-({4-methyl-5-[1-(3-thienylmethyl)piperidin-4-yl]-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): -3.264084
• LogD (pH = 7.4): -0.5775768
• Log P: 0.56522864
• Molar Refractivity: 107.6051 cm^3
• Polarizability: 40.50665 Å^3
• Polar Surface Area: 57.42 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: 0.75
• LOG S: -1.57
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5