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

• ChemBase ID: 686186
• Molecular Formular: C22H30N2O5S
• Molecular Mass: 434.549
• Monoisotopic Mass: 434.18754307
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(C(=O)OC)CCSC)cc1)C1CC1
• Canonical SMILES: COC(=O)C(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CCSC
• InChI: InChI=1S/C22H30N2O5S/c1-28-22(27)19(11-14-30-2)23-20(25)15-5-7-17(8-6-15)29-18-9-12-24(13-10-18)21(26)16-3-4-16/h5-8,16,18-19H,3-4,9-14H2,1-2H3,(H,23,25)
• InChIKey: KZSNKNYKYRDNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7674572
• LogD (pH = 7.4): 1.7674576
• Log P: 1.7674576
• Molar Refractivity: 116.0541 cm^3
• Polarizability: 45.078224 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: 0.75
• LOG S: -5.47
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8