3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 571535
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1n(cc(c1)CCC(=O)NC1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C20H28N4O/c1-23-15-18(14-21-23)9-10-20(25)22-19-8-5-12-24(16-19)13-11-17-6-3-2-4-7-17/h2-4,6-7,14-15,19H,5,8-13,16H2,1H3,(H,22,25)
• InChIKey: HJNUCGKNGVKDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• Synonyms: 3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7402115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4539589
• LogD (pH = 7.4): 1.3020667
• Log P: 2.3974996
• Molar Refractivity: 112.1868 cm^3
• Polarizability: 38.838184 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.88
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7