1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 353130
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-18-12-24-11-14(18)15(20)19-9-7-17(8-10-19,16(21)22)23-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,21,22)/t14-/m0/s1
• InChIKey: JGAVQRKVIWRMTQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5214317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85022175
• LogD (pH = 7.4): -2.1081479
• Log P: -0.69613314
• Molar Refractivity: 91.843 cm^3
• Polarizability: 36.15105 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -3.18
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4