2-(dimethylamino)-1-{4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}-2-(4-methylphenyl)ethan-1-one

• ChemBase ID: 761846
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: C(=O)(N1CCC(CC1)(CN(C)C)O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(CC1(O)CCN(CC1)C(=O)C(c1ccc(cc1)C)N(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-15-6-8-16(9-7-15)17(21(4)5)18(23)22-12-10-19(24,11-13-22)14-20(2)3/h6-9,17,24H,10-14H2,1-5H3
• InChIKey: CAFHJQWRDDCXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-{4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}-2-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-{4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl}-2-(4-methylphenyl)ethanone
• Synonyms: 4-[(dimethylamino)methyl]-1-[(dimethylamino)(4-methylphenyl)acetyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.166973
• LogD (pH = 7.4): -1.055484
• Log P: 1.018886
• Molar Refractivity: 98.7204 cm^3
• Polarizability: 38.341625 Å^3
• Polar Surface Area: 47.02 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: 1.84
• LOG S: -3.2
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5