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

• ChemBase ID: 430389
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(N2CC(C(=O)O)(CCCc3ccccc3)CCC2)nccs1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCCN(C1)c1nccs1
• InChI: InChI=1S/C18H22N2O2S/c21-16(22)18(9-4-8-15-6-2-1-3-7-15)10-5-12-20(14-18)17-19-11-13-23-17/h1-3,6-7,11,13H,4-5,8-10,12,14H2,(H,21,22)
• InChIKey: MCFKMCQWXWWXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8449335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9046264
• LogD (pH = 7.4): 2.1366112
• Log P: 4.545959
• Molar Refractivity: 91.7952 cm^3
• Polarizability: 35.11627 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: 3.39
• LOG S: -4.11
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6