3-(3-methyl-1H-pyrazol-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase ID: 821844
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1n(ccc1C)CCC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCn1ccc(n1)C
• InChI: InChI=1S/C21H30N4O/c1-18-11-15-25(23-18)16-12-21(26)22-20-10-6-14-24(17-20)13-5-9-19-7-3-2-4-8-19/h2-4,7-8,11,15,20H,5-6,9-10,12-14,16-17H2,1H3,(H,22,26)
• InChIKey: DQWNDFOQXZONHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.72935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39677787
• LogD (pH = 7.4): 1.3190635
• Log P: 2.6061175
• Molar Refractivity: 116.2547 cm^3
• Polarizability: 40.68442 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -4.36
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8