methyl 5-[4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase ID: 609279
• Molecular Formular: C21H29ClN2O4
• Molecular Mass: 408.91896
• Monoisotopic Mass: 408.1815851
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H29ClN2O4/c1-28-21(27)7-3-6-20(26)24-12-10-16(11-13-24)8-9-19(25)23-15-17-4-2-5-18(22)14-17/h2,4-5,14,16H,3,6-13,15H2,1H3,(H,23,25)
• InChIKey: PNEFLJAARPYCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate
• Synonyms: methyl 5-(4-{3-[(3-chlorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.283921
• LogD (pH = 7.4): 2.2839212
• Log P: 2.2839212
• Molar Refractivity: 108.217 cm^3
• Polarizability: 42.30545 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -5.01
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9