methyl 5-(3-{[2-(4-methoxyphenyl)acetamido]methyl}piperidin-1-yl)-5-oxopentanoate

• ChemBase ID: 515387
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CNC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O5/c1-27-18-10-8-16(9-11-18)13-19(24)22-14-17-5-4-12-23(15-17)20(25)6-3-7-21(26)28-2/h8-11,17H,3-7,12-15H2,1-2H3,(H,22,24)
• InChIKey: UGKNCHQFSQMAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-{[2-(4-methoxyphenyl)acetamido]methyl}piperidin-1-yl)-5-oxopentanoate
• IUPAC Traditional name: methyl 5-(3-{[2-(4-methoxyphenyl)acetamido]methyl}piperidin-1-yl)-5-oxopentanoate
• Synonyms: methyl 5-[3-({[(4-methoxyphenyl)acetyl]amino}methyl)-1-piperidinyl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0412394
• LogD (pH = 7.4): 1.0412397
• Log P: 1.0412397
• Molar Refractivity: 105.2526 cm^3
• Polarizability: 41.108547 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -3.81
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8