4-chloro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 775482
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c(c[nH]n1)Cl
• Canonical SMILES: CN(C(=O)c1n[nH]cc1Cl)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H23ClN4O/c1-22(18(24)17-16(19)12-20-21-17)15-8-5-10-23(13-15)11-9-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H,20,21)
• InChIKey: VEQRFGCGGNYYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-chloro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 4-chloro-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.120244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.369983
• LogD (pH = 7.4): 2.142191
• Log P: 2.9573824
• Molar Refractivity: 97.6479 cm^3
• Polarizability: 36.9415 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.76
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5