ethyl 3-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanoate

• ChemBase ID: 690044
• Molecular Formular: C18H25ClN2O6S
• Molecular Mass: 432.9189
• Monoisotopic Mass: 432.11218521
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCC(=O)OCC)cc2)Cl)CC1)C
• Canonical SMILES: CCOC(=O)CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H25ClN2O6S/c1-3-26-17(22)6-9-20-18(23)13-4-5-16(15(19)12-13)27-14-7-10-21(11-8-14)28(2,24)25/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,23)
• InChIKey: PBMMQCVEQMYMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanoate
• IUPAC Traditional name: ethyl 3-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanoate
• Synonyms: ethyl N-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4603727
• LogD (pH = 7.4): 0.4603729
• Log P: 0.46037292
• Molar Refractivity: 104.9261 cm^3
• Polarizability: 41.500248 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.8
• LOG S: -5.12
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 6