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

• ChemBase ID: 854862
• Molecular Formular: C20H29ClN2O3
• Molecular Mass: 380.90886
• Monoisotopic Mass: 380.18667048
• SMILES: N1(CCC(CC1)CCC(=O)Nc1c(Cl)cccc1)C(CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)CCC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C20H29ClN2O3/c1-15(7-10-20(25)26-2)23-13-11-16(12-14-23)8-9-19(24)22-18-6-4-3-5-17(18)21/h3-6,15-16H,7-14H2,1-2H3,(H,22,24)
• InChIKey: WXODESZMAJMKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.75
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 3.36

JChem

• Molar Refractivity: 105.3551 cm^3
• Polarizability: 40.75616 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.735844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20193426
• LogD (pH = 7.4): 1.6760045
• Log P: 3.5009232