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

• ChemBase ID: 843846
• Molecular Formular: C17H31N5O
• Molecular Mass: 321.46094
• Monoisotopic Mass: 321.25286064
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(C)C)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C17H31N5O/c1-13(2)22-8-4-5-14(11-22)17-19-18-16(20(17)3)12-21-9-6-15(23)7-10-21/h13-15,23H,4-12H2,1-3H3
• InChIKey: OBJHMJSPLMDKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -0.010395995
• Molar Refractivity: 94.9001 cm^3
• Polarizability: 35.940598 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.17925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1419125
• LogD (pH = 7.4): -1.6065663

供应商提供(Chembridge)

• Log P: 0.57
• LOG S: -1.02
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1