4-(3-phenylpropyl)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 343179
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(N2CCC(C(=O)O)(CC2)CCCc2ccccc2)nccs1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H22N2O2S/c21-16(22)18(8-4-7-15-5-2-1-3-6-15)9-12-20(13-10-18)17-19-11-14-23-17/h1-3,5-6,11,14H,4,7-10,12-13H2,(H,21,22)
• InChIKey: PSJSAVNQKJTZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenylpropyl)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-phenylpropyl)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-phenylpropyl)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.861516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7630112
• LogD (pH = 7.4): 1.9962934
• Log P: 4.3920803
• Molar Refractivity: 91.9492 cm^3
• Polarizability: 35.11626 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -4.07
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6