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

• ChemBase ID: 465552
• Molecular Formular: C19H35N5O2
• Molecular Mass: 365.5135
• Monoisotopic Mass: 365.27907539
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)CCOCCC)C
• Canonical SMILES: CCCOCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C19H35N5O2/c1-3-12-26-13-11-23-8-4-5-16(14-23)19-21-20-18(22(19)2)15-24-9-6-17(25)7-10-24/h16-17,25H,3-15H2,1-2H3
• InChIKey: GRQYPPPPICFTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.27
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 0.49

JChem

• Molar Refractivity: 106.0488 cm^3
• Polarizability: 40.321365 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.17925
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6612806
• LogD (pH = 7.4): -0.9718626
• Log P: 0.048575867