1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 695510
• Molecular Formular: C17H24N2OS2
• Molecular Mass: 336.51526
• Monoisotopic Mass: 336.1330054
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H24N2OS2/c1-13-5-3-4-6-16(13)22-14-7-9-19(10-8-14)17(20)15-11-21-12-18(15)2/h3-6,14-15H,7-12H2,1-2H3/t15-/m0/s1
• InChIKey: UHRUJNVLIOLEBM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• Synonyms: 4-[(2-methylphenyl)thio]-1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3213563
• LogD (pH = 7.4): 2.5273113
• Log P: 2.530685
• Molar Refractivity: 97.1539 cm^3
• Polarizability: 37.899567 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.24
• LOG S: -4.42
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3