methyl 4-(4-{5-methoxy-2-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate

• ChemBase ID: 640723
• Molecular Formular: C22H34N2O6
• Molecular Mass: 422.51516
• Monoisotopic Mass: 422.24168682
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)C(CCC(=O)OC)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(CCC(=O)OC)C)OC
• InChI: InChI=1S/C22H34N2O6/c1-16(5-8-21(25)29-4)24-12-9-17(10-13-24)30-20-15-18(28-3)6-7-19(20)22(26)23-11-14-27-2/h6-7,15-17H,5,8-14H2,1-4H3,(H,23,26)
• InChIKey: DPGLWNVTZMVAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{5-methoxy-2-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate
• IUPAC Traditional name: methyl 4-(4-{5-methoxy-2-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate
• Synonyms: methyl 4-[4-(5-methoxy-2-{[(2-methoxyethyl)amino]carbonyl}phenoxy)-1-piperidinyl]pentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198496
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4781666
• LogD (pH = 7.4): 0.29064664
• Log P: 1.2781765
• Molar Refractivity: 114.181 cm^3
• Polarizability: 44.430553 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.87
• LOG S: -3.45
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 9