1-(4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 772527
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC(CC1)Cc1ccccc1F)C)C(=O)C
• InChI: InChI=1S/C21H25FN2O2/c1-13-19(14(2)23-20(13)15(3)25)21(26)24-10-8-16(9-11-24)12-17-6-4-5-7-18(17)22/h4-7,16,23H,8-12H2,1-3H3
• InChIKey: OFEUOBJXZCBICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• Synonyms: 1-(4-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4002132
• LogD (pH = 7.4): 3.4002104
• Log P: 3.4002135
• Molar Refractivity: 101.7628 cm^3
• Polarizability: 37.645412 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.471347

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.34
• LOG S: -4.65
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4