1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 468211
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C1(C(=O)N2CC(c3[nH]ncc3)CCC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H23N3O2/c1-24-16-6-4-15(5-7-16)19(9-10-19)18(23)22-12-2-3-14(13-22)17-8-11-20-21-17/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H,20,21)
• InChIKey: RVTMVRUFCIKRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.53

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.5488825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1878247
• LogD (pH = 7.4): 2.187982
• Log P: 2.1879845
• Molar Refractivity: 93.0464 cm^3
• Polarizability: 35.568096 Å^3
• Polar Surface Area: 58.22 Å^2