dimethyl[(4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-thiazol-2-yl)methyl]amine

• ChemBase ID: 756345
• Molecular Formular: C19H25N3OS2
• Molecular Mass: 375.5513
• Monoisotopic Mass: 375.14390444
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C19H25N3OS2/c1-14-6-4-5-7-17(14)25-15-8-10-22(11-9-15)19(23)16-13-24-18(20-16)12-21(2)3/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: QDJHIUVHJZMIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-thiazol-2-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,3-thiazol-2-yl)methyl]amine
• Synonyms: N,N-dimethyl-1-[4-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-1,3-thiazol-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2947545
• LogD (pH = 7.4): 3.047751
• Log P: 3.0744097
• Molar Refractivity: 107.0554 cm^3
• Polarizability: 40.88263 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -4.1
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5