3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 437891
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(C(=O)N2CC(CCc3cc(OC)ccc3)CCC2)ncsc1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1cscn1
• InChI: InChI=1S/C18H22N2O2S/c1-22-16-6-2-4-14(10-16)7-8-15-5-3-9-20(11-15)18(21)17-12-23-13-19-17/h2,4,6,10,12-13,15H,3,5,7-9,11H2,1H3
• InChIKey: BVSIAZOAUUPTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 3-[2-(3-methoxyphenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3964899
• LogD (pH = 7.4): 3.3964903
• Log P: 3.3964903
• Molar Refractivity: 92.14 cm^3
• Polarizability: 35.154354 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -4.3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4