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

• ChemBase ID: 494319
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,22)11-9-14-5-7-15(8-6-14)17(21)20-12-10-16(13-20)19(3)4/h5-8,16,22H,9-13H2,1-4H3
• InChIKey: OGOOFRSFJUGGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1950861
• LogD (pH = 7.4): 0.47524297
• Log P: 1.9011164
• Molar Refractivity: 90.7444 cm^3
• Polarizability: 34.75569 Å^3
• Polar Surface Area: 43.78 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: 0.44
• LOG S: -1.8
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5