2-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}acetic acid

• ChemBase ID: 345381
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)CCC2CCN(CC(=O)O)CC2)CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C22H32N2O3/c25-21(7-6-18-8-12-23(13-9-18)17-22(26)27)24-14-10-20(11-15-24)16-19-4-2-1-3-5-19/h1-5,18,20H,6-17H2,(H,26,27)
• InChIKey: SMASQROOJMBDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: {4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}acetic acid
• Synonyms: {4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5809628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.266588E-4
• LogD (pH = 7.4): -7.86183E-4
• Log P: 1.3003615E-4
• Molar Refractivity: 106.6329 cm^3
• Polarizability: 41.504333 Å^3
• Polar Surface Area: 60.85 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: 3.42
• LOG S: -6.91
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7