methyl 4-{4-[2-(cyclopropylcarbamoyl)-5-methoxyphenoxy]piperidin-1-yl}pentanoate

• ChemBase ID: 420147
• Molecular Formular: C22H32N2O5
• Molecular Mass: 404.49988
• Monoisotopic Mass: 404.23112213
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)C(CCC(=O)OC)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(CCC(=O)OC)C)C(=O)NC1CC1
• InChI: InChI=1S/C22H32N2O5/c1-15(4-9-21(25)28-3)24-12-10-17(11-13-24)29-20-14-18(27-2)7-8-19(20)22(26)23-16-5-6-16/h7-8,14-17H,4-6,9-13H2,1-3H3,(H,23,26)
• InChIKey: UGEVUGZQQRFGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[2-(cyclopropylcarbamoyl)-5-methoxyphenoxy]piperidin-1-yl}pentanoate
• IUPAC Traditional name: methyl 4-{4-[2-(cyclopropylcarbamoyl)-5-methoxyphenoxy]piperidin-1-yl}pentanoate
• Synonyms: methyl 4-(4-{2-[(cyclopropylamino)carbonyl]-5-methoxyphenoxy}-1-piperidinyl)pentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3357725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.965586
• LogD (pH = 7.4): 0.80323106
• Log P: 1.7907166
• Molar Refractivity: 110.3487 cm^3
• Polarizability: 42.99404 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -4.0
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8