methyl 3-{[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}propanoate

• ChemBase ID: 823470
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(CC(NC(=O)CCC(=O)OC)CCC1)CCc1ccccc1
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O3/c1-23-18(22)10-9-17(21)19-16-8-5-12-20(14-16)13-11-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,19,21)
• InChIKey: OSEIWFRIWRTASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}propanoate
• Synonyms: methyl 4-oxo-4-{[1-(2-phenylethyl)-3-piperidinyl]amino}butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.785744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1898674
• LogD (pH = 7.4): 0.5660563
• Log P: 1.6614879
• Molar Refractivity: 89.6229 cm^3
• Polarizability: 35.12112 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -2.96
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7