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

• ChemBase ID: 651810
• Molecular Formular: C22H32N2O5
• Molecular Mass: 404.49988
• Monoisotopic Mass: 404.23112213
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C22H32N2O5/c1-28-19-8-3-6-18(14-19)15-23-20(25)12-11-17-7-5-13-24(16-17)21(26)9-4-10-22(27)29-2/h3,6,8,14,17H,4-5,7,9-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: BPBPQZYSRQZZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.550017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6001587
• LogD (pH = 7.4): 1.600159
• Log P: 1.600159
• Molar Refractivity: 109.7984 cm^3
• Polarizability: 42.943546 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -4.12
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9