3-{2-[1-(1,3-thiazol-4-ylmethyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 601223
• Molecular Formular: C17H22N2OS
• Molecular Mass: 302.43438
• Monoisotopic Mass: 302.14528433
• SMILES: N1(Cc2ncsc2)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1cscn1
• InChI: InChI=1S/C17H22N2OS/c20-17-6-3-4-14(10-17)7-8-16-5-1-2-9-19(16)11-15-12-21-13-18-15/h3-4,6,10,12-13,16,20H,1-2,5,7-9,11H2
• InChIKey: RQTOQDHIMOAJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(1,3-thiazol-4-ylmethyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 3-{2-[1-(1,3-thiazol-4-ylmethyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 3-{2-[1-(1,3-thiazol-4-ylmethyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.282804
• LogD (pH = 7.4): 3.0422335
• Log P: 3.7191782
• Molar Refractivity: 87.0486 cm^3
• Polarizability: 33.749714 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -2.17
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5