2-(3-methoxyphenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 830510
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(c1c(n[nH]c1)CCC)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCCC1c1cccc(c1)OC
• InChI: InChI=1S/C19H25N3O2/c1-3-7-17-16(13-20-21-17)19(23)22-11-5-4-10-18(22)14-8-6-9-15(12-14)24-2/h6,8-9,12-13,18H,3-5,7,10-11H2,1-2H3,(H,20,21)
• InChIKey: UINKYTCSYXQLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 2-(3-methoxyphenyl)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.424091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3286824
• LogD (pH = 7.4): 3.3287892
• Log P: 3.328832
• Molar Refractivity: 95.3246 cm^3
• Polarizability: 36.005745 Å^3
• Polar Surface Area: 58.22 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: 2.96
• LOG S: -4.12
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5