1-ethyl-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 576847
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-3-25-16-19(15-22-25)21(26)23(2)20-12-8-14-24(17-20)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,3,7-8,11-14,17H2,1-2H3
• InChIKey: XUXKNUTWYVQPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pyrazole-4-carboxamide
• Synonyms: 1-ethyl-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.022130206
• LogD (pH = 7.4): 1.7463076
• Log P: 2.9978182
• Molar Refractivity: 117.7807 cm^3
• Polarizability: 40.470215 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.32
• LOG S: -3.97
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6