3-[(dimethylamino)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

• ChemBase ID: 864246
• Molecular Formular: C16H30N4O
• Molecular Mass: 294.4356
• Monoisotopic Mass: 294.2419616
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)(O)CN(C)C)C
• InChI: InChI=1S/C16H30N4O/c1-5-8-20-11-15(14(2)17-20)10-19-9-6-7-16(21,13-19)12-18(3)4/h11,21H,5-10,12-13H2,1-4H3
• InChIKey: JYYAUFICKXZDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0417595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5401165
• LogD (pH = 7.4): -1.0571536
• Log P: 1.0710789
• Molar Refractivity: 98.7804 cm^3
• Polarizability: 33.855476 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -1.12
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6