[4-({1-[3-(dimethylamino)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 690302
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H26N2O2/c1-22(2)20-5-3-4-19(13-20)21(25)23-11-10-18(14-23)12-16-6-8-17(15-24)9-7-16/h3-9,13,18,24H,10-12,14-15H2,1-2H3
• InChIKey: CTHMWZPDTYXZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({1-[3-(dimethylamino)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [4-({1-[3-(dimethylamino)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: [4-({1-[3-(dimethylamino)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.93
• LOG S: -3.32
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.9537745
• LogD (pH = 7.4): 2.9609826
• Log P: 2.9610753
• Molar Refractivity: 102.8829 cm^3
• Polarizability: 38.5133 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.010259
• H Acceptors: 3