1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 713550
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c(ncs1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1scnc1C)Oc1ccccc1
• InChI: InChI=1S/C17H18N2O4S/c1-12-14(24-11-18-12)15(20)19-9-7-17(8-10-19,16(21)22)23-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,21,22)
• InChIKey: PCNXESQDVWARSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazole-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.748916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2017942
• LogD (pH = 7.4): -1.7339817
• Log P: 1.5521823
• Molar Refractivity: 88.6224 cm^3
• Polarizability: 33.906883 Å^3
• Polar Surface Area: 79.73 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: 0.77
• LOG S: -2.38
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4