methyl 4-{4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazin-1-yl}benzoate

• ChemBase ID: 772715
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C17H23N3O3S/c1-18-12-24-11-15(18)16(21)20-9-7-19(8-10-20)14-5-3-13(4-6-14)17(22)23-2/h3-6,15H,7-12H2,1-2H3/t15-/m0/s1
• InChIKey: RLAVESBEUKVVSN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-(4-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-1-piperazinyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3306503
• LogD (pH = 7.4): 1.5252938
• Log P: 1.5284367
• Molar Refractivity: 96.3083 cm^3
• Polarizability: 36.821117 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -3.03
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4