2-methyl-4-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 378579
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-21(2,25)12-11-16-7-9-17(10-8-16)20(24)23-14-4-6-19(23)18-5-3-13-22-15-18/h3,5,7-10,13,15,19,25H,4,6,11-12,14H2,1-2H3
• InChIKey: FTAQEDOLBCIVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.838049
• LogD (pH = 7.4): 2.9056823
• Log P: 2.9066353
• Molar Refractivity: 99.8256 cm^3
• Polarizability: 38.238914 Å^3
• Polar Surface Area: 53.43 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: 1.31
• LOG S: -1.49
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5