1-(2,2-dimethylcyclopropanecarbonyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 316312
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C1(C(C1)(C)C)C(=O)N1CCC(c2c(c3cc(OC)ccc3)cn[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CC1(C)C
• InChI: InChI=1S/C21H27N3O2/c1-21(2)12-18(21)20(25)24-9-7-14(8-10-24)19-17(13-22-23-19)15-5-4-6-16(11-15)26-3/h4-6,11,13-14,18H,7-10,12H2,1-3H3,(H,22,23)
• InChIKey: IRGVCMPYDWRMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylcyclopropanecarbonyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2,2-dimethylcyclopropanecarbonyl)-4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(2,2-dimethylcyclopropyl)carbonyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6908343
• LogD (pH = 7.4): 2.6909
• Log P: 2.690901
• Molar Refractivity: 102.7091 cm^3
• Polarizability: 40.618286 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.76
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4