2-(2-methoxy-5-methylphenyl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase ID: 717249
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(C(N2CCN(Cc3nc(sc3)C)CC2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)Cc1csc(n1)C)C(=O)O)C
• InChI: InChI=1S/C19H25N3O3S/c1-13-4-5-17(25-3)16(10-13)18(19(23)24)22-8-6-21(7-9-22)11-15-12-26-14(2)20-15/h4-5,10,12,18H,6-9,11H2,1-3H3,(H,23,24)
• InChIKey: VQNFINQGHIGZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-5-methylphenyl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: (2-methoxy-5-methylphenyl)({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl})acetic acid
• Synonyms: (2-methoxy-5-methylphenyl){4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8985016
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17776431
• LogD (pH = 7.4): -0.56181324
• Log P: 0.17984444
• Molar Refractivity: 101.7246 cm^3
• Polarizability: 39.475704 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -5.63
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6