1,3-diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate

• ChemBase ID: 83490
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: N1(CC(CC(C(=O)OCC)C(=O)OCC)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H29NO4/c1-3-24-19(22)18(20(23)25-4-2)13-17-11-8-12-21(15-17)14-16-9-6-5-7-10-16/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3
• InChIKey: ISQMVXPLENPISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
• Synonyms: diethyl 2-[(1-benzylpiperidin-3-yl)methyl]malonate

Database IDs

• MDL Number: MFCD00274779
• PubChem SID: 162070608
• PubChem CID: 2780386

CALCULATED PROPERTIES

• Acid pKa: 14.176131
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2239442
• LogD (pH = 7.4): 1.8037864
• Log P: 3.43896
• Molar Refractivity: 97.4088 cm^3
• Polarizability: 38.43499 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true