methyl 3-({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)propanoate

• ChemBase ID: 686133
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: N1(CC(NC(=O)CCC(=O)OC)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-23-17(22)9-8-16(21)19-15-3-2-10-20(12-15)11-13-4-6-14(18)7-5-13/h4-7,15H,2-3,8-12H2,1H3,(H,19,21)
• InChIKey: UNPLWZRQQOITCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)propanoate
• IUPAC Traditional name: methyl 3-({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)propanoate
• Synonyms: methyl 4-{[1-(4-chlorobenzyl)-3-piperidinyl]amino}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24329264
• LogD (pH = 7.4): 1.7514716
• Log P: 1.9768714
• Molar Refractivity: 89.6727 cm^3
• Polarizability: 35.23952 Å^3
• Polar Surface Area: 58.64 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: 3.13
• LOG S: -3.15
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6