1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 721228
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C2(COC)CCC2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-6-8-17(9-7-16)19-13-23-24-20(19)18-5-3-12-25(14-18)21(26)22(15-27-2)10-4-11-22/h6-9,13,18H,3-5,10-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: VZBZXUNTGGDBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1793556
• LogD (pH = 7.4): 3.1794214
• Log P: 3.1794224
• Molar Refractivity: 107.7925 cm^3
• Polarizability: 42.398514 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: 3.38
• LOG S: -4.77
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5