1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one

• ChemBase ID: 344628
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)CN(C2CCN(CC2)C)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-22-9-7-20(8-10-22)23(2)15-21(26)24-11-6-18(14-24)12-17-4-3-5-19(13-17)16-25/h3-5,13,18,20,25H,6-12,14-16H2,1-2H3
• InChIKey: DXJGBSHSBCBFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one
• IUPAC Traditional name: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethanone
• Synonyms: [3-({1-[N-methyl-N-(1-methylpiperidin-4-yl)glycyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3939202
• LogD (pH = 7.4): -1.0257955
• Log P: 0.9171616
• Molar Refractivity: 106.6639 cm^3
• Polarizability: 41.37208 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.19
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6