1-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidin-3-ol

• ChemBase ID: 517212
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)N1CCCC(C1)O)C
• InChI: InChI=1S/C17H28N4O2/c1-3-21-16(11-13(2)18-21)17(23)19-9-6-14(7-10-19)20-8-4-5-15(22)12-20/h11,14-15,22H,3-10,12H2,1-2H3
• InChIKey: XVELTXBRBOFRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]piperidin-3-ol
• Synonyms: 1'-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.88596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3661466
• LogD (pH = 7.4): -1.8573117
• Log P: -0.0904538
• Molar Refractivity: 102.0054 cm^3
• Polarizability: 34.459057 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.27