methyl 2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-4-(methylsulfanyl)butanoate

• ChemBase ID: 865076
• Molecular Formular: C21H30N2O6S
• Molecular Mass: 438.5377
• Monoisotopic Mass: 438.18245769
• SMILES: C(=O)(NC(C(=O)OC)CCSC)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O6S/c1-14(24)23-10-7-16(8-11-23)29-18-6-5-15(13-19(18)27-2)20(25)22-17(9-12-30-4)21(26)28-3/h5-6,13,16-17H,7-12H2,1-4H3,(H,22,25)
• InChIKey: YEJHGTSRBXQZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}methioninate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8299899
• LogD (pH = 7.4): 0.8299901
• Log P: 0.8299901
• Molar Refractivity: 115.1181 cm^3
• Polarizability: 44.671917 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.726641

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.08
• LOG S: -4.48
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7