methyl 4-{[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}butanoate

• ChemBase ID: 556596
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(CC(NC(=O)CCCC(=O)OC)CCC1)CCc1ccccc1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c1-24-19(23)11-5-10-18(22)20-17-9-6-13-21(15-17)14-12-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,20,22)
• InChIKey: HNJHEBUUJXBXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}butanoate
• IUPAC Traditional name: methyl 4-{[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}butanoate
• Synonyms: methyl 5-oxo-5-{[1-(2-phenylethyl)-3-piperidinyl]amino}pentanoate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.8305235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7452988
• LogD (pH = 7.4): 1.0106249
• Log P: 2.1060567
• Molar Refractivity: 94.2239 cm^3
• Polarizability: 36.961903 Å^3
• Polar Surface Area: 58.64 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.37
• Polar Surface Area: 58.64 Å^2