1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 322640
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C15H26N4O2/c1-18(2)11-15(21)7-4-8-19(12-15)14(20)6-3-5-13-9-16-17-10-13/h9-10,21H,3-8,11-12H2,1-2H3,(H,16,17)
• InChIKey: CJHFZASIJJXOLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 3-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0345826
• LogD (pH = 7.4): -1.4374595
• Log P: 0.16260071
• Molar Refractivity: 83.2828 cm^3
• Polarizability: 31.868998 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -2.63
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6