methyl 4-(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase ID: 659197
• Molecular Formular: C20H27ClN2O5
• Molecular Mass: 410.89178
• Monoisotopic Mass: 410.16084965
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C20H27ClN2O5/c1-27-17-7-6-15(21)12-16(17)22-18(24)8-5-14-4-3-11-23(13-14)19(25)9-10-20(26)28-2/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H,22,24)
• InChIKey: YQZVRHHWPMKLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.16
• LOG S: -4.75
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 106.948 cm^3
• Polarizability: 41.173103 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.302462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0527303
• LogD (pH = 7.4): 2.0527253
• Log P: 2.0527303