4-{4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 690487
• Molecular Formular: C22H26ClNO2
• Molecular Mass: 371.90034
• Monoisotopic Mass: 371.16520676
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C22H26ClNO2/c1-22(2,26)13-11-16-7-9-17(10-8-16)21(25)24-14-12-18(15-24)19-5-3-4-6-20(19)23/h3-10,18,26H,11-15H2,1-2H3
• InChIKey: VQOWCTSNWPBZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(4-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4428887
• LogD (pH = 7.4): 4.4428887
• Log P: 4.442889
• Molar Refractivity: 107.0711 cm^3
• Polarizability: 41.001705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.42
• LOG S: -4.83
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5