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

• ChemBase ID: 499623
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H29N7O/c1-23-17(12-25-8-4-16(26)5-9-25)21-22-18(23)14-2-6-24(7-3-14)11-15-10-19-13-20-15/h10,13-14,16,26H,2-9,11-12H2,1H3,(H,19,20)
• InChIKey: CQVLCURANWOXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.906323
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.954041
• LogD (pH = 7.4): -1.5898086
• Log P: -1.2522115
• Molar Refractivity: 102.9319 cm^3
• Polarizability: 38.67615 Å^3
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.31
• LOG S: -1.0
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 5