3-[(dimethylamino)methyl]-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-ol

• ChemBase ID: 513845
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: C1(CN(Cc2ncc(cc2)CC)CC1)(CN(C)C)O
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H25N3O/c1-4-13-5-6-14(16-9-13)10-18-8-7-15(19,12-18)11-17(2)3/h5-6,9,19H,4,7-8,10-12H2,1-3H3
• InChIKey: HBJXTUPMCQVPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[(5-ethyl-2-pyridinyl)methyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0513844
• LogD (pH = 7.4): -1.0762452
• Log P: 0.9369452
• Molar Refractivity: 78.3314 cm^3
• Polarizability: 30.714575 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.55
• LOG S: 0.58
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5