methyl 4-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)butanoate

• ChemBase ID: 577239
• Molecular Formular: C22H30N2O6
• Molecular Mass: 418.4834
• Monoisotopic Mass: 418.21038669
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H30N2O6/c1-28-17-7-8-19(18(14-17)21(26)23-11-3-4-20(25)29-2)30-16-9-12-24(13-10-16)22(27)15-5-6-15/h7-8,14-16H,3-6,9-13H2,1-2H3,(H,23,26)
• InChIKey: OENUBXVWLYVULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)butanoate
• IUPAC Traditional name: methyl 4-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)butanoate
• Synonyms: methyl 4-[(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)amino]butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.91526735
• LogD (pH = 7.4): 0.91526747
• Log P: 0.91526765
• Molar Refractivity: 110.3891 cm^3
• Polarizability: 42.72327 Å^3
• Polar Surface Area: 94.17 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: 0.7
• LOG S: -4.66
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 8