methyl 4-[4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate

• ChemBase ID: 430371
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1sc(c(n1)C)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H21N3O4S/c1-12-15(26-18(19-12)25-3)16(22)21-10-8-20(9-11-21)14-6-4-13(5-7-14)17(23)24-2/h4-7H,8-11H2,1-3H3
• InChIKey: URSHGDWAOFKAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
• IUPAC Traditional name: methyl 4-[4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
• Synonyms: methyl 4-{4-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4621036
• LogD (pH = 7.4): 2.4621358
• Log P: 2.462136
• Molar Refractivity: 99.0242 cm^3
• Polarizability: 37.124157 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -3.11
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5