3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide

• ChemBase ID: 670362
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1(c(nn(c1C)CCC(=O)N[C@H]1[C@H](O)CNCC1)C)C(=O)C
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C15H24N4O3/c1-9-15(11(3)20)10(2)19(18-9)7-5-14(22)17-12-4-6-16-8-13(12)21/h12-13,16,21H,4-8H2,1-3H3,(H,17,22)/t12-,13-/m1/s1
• InChIKey: CPJARSSGRCZOIH-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide
• IUPAC Traditional name: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]propanamide
• Synonyms: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153507
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.7830048
• LogD (pH = 7.4): -3.6129339
• Log P: -1.6251221
• Molar Refractivity: 93.8618 cm^3
• Polarizability: 31.806507 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.9
• LOG S: -1.99
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5