3-[(3R,4S)-4-(dimethylamino)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl]propanoic acid

• ChemBase ID: 849826
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C21H29N3O2S/c1-15-6-4-5-7-18(15)21-22-12-17(27-21)14-24-11-10-19(23(2)3)16(13-24)8-9-20(25)26/h4-7,12,16,19H,8-11,13-14H2,1-3H3,(H,25,26)/t16-,19+/m1/s1
• InChIKey: IWUFGBVVOQDFBC-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl]propanoic acid
• Synonyms: 3-((3R*,4S*)-4-(dimethylamino)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.473558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0293374
• LogD (pH = 7.4): 0.4177261
• Log P: 0.56817496
• Molar Refractivity: 120.4709 cm^3
• Polarizability: 43.23236 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -6.96
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7