N,1-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 334462
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)n(ncc1)C
• Canonical SMILES: CN(C(=O)c1ccnn1C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-21(19(24)18-10-12-20-22(18)2)17-9-6-13-23(15-17)14-11-16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,6,9,11,13-15H2,1-2H3
• InChIKey: YATLVPZSNBXEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7079867
• LogD (pH = 7.4): 1.0524788
• Log P: 2.116443
• Molar Refractivity: 108.3086 cm^3
• Polarizability: 36.78514 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -3.15
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5