1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase ID: 666324
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCC(Cn2nccc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)Cn1cccn1)CC1CC1
• InChI: InChI=1S/C19H30N4O2/c24-18-19(25,7-1-9-22(18)13-16-3-4-16)15-21-11-5-17(6-12-21)14-23-10-2-8-20-23/h2,8,10,16-17,25H,1,3-7,9,11-15H2
• InChIKey: ZVHNHJDHGIHJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl}piperidin-2-one
• Synonyms: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5607934
• LogD (pH = 7.4): -1.1873529
• Log P: 0.7910925
• Molar Refractivity: 108.416 cm^3
• Polarizability: 37.69736 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -2.56
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6