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

• ChemBase ID: 738074
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C21H27N3O2/c1-23(13-20-3-2-9-22-12-20)15-21(26)24-10-8-19(14-24)11-17-4-6-18(16-25)7-5-17/h2-7,9,12,19,25H,8,10-11,13-16H2,1H3
• InChIKey: UBRAPCDBLKIGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13964988
• LogD (pH = 7.4): 1.3121498
• Log P: 1.3971561
• Molar Refractivity: 103.6685 cm^3
• Polarizability: 40.05773 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -1.83
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7