1-[(3-chlorophenyl)methyl]-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine

• ChemBase ID: 552902
• Molecular Formular: C16H22ClN3OS
• Molecular Mass: 339.88338
• Monoisotopic Mass: 339.11721102
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H22ClN3OS/c1-18-12-22-11-15(18)16(21)20-7-5-19(6-8-20)10-13-3-2-4-14(17)9-13/h2-4,9,15H,5-8,10-12H2,1H3/t15-/m0/s1
• InChIKey: JVPLHIDGMSBLLX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• Synonyms: 1-(3-chlorobenzyl)-4-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -3.42

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1331555
• LogD (pH = 7.4): 1.9383733
• Log P: 1.9623573
• Molar Refractivity: 93.2019 cm^3
• Polarizability: 36.47592 Å^3
• Polar Surface Area: 26.79 Å^2