1-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 539903
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(C(=O)NC2CN(CCCc3ccccc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22-18(11-12-20-22)19(24)21-17-10-6-14-23(15-17)13-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,17H,5-6,9-10,13-15H2,1H3,(H,21,24)
• InChIKey: INIPRKSTAACZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyrazole-3-carboxamide
• Synonyms: 1-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.534025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49771467
• LogD (pH = 7.4): 1.2610528
• Log P: 2.3373353
• Molar Refractivity: 108.0129 cm^3
• Polarizability: 36.785995 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -4.18
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6