3-(2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 486970
• Molecular Formular: C18H24N2OS
• Molecular Mass: 316.46096
• Monoisotopic Mass: 316.1609344
• SMILES: c1(c(ncs1)C)CN1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1scnc1C
• InChI: InChI=1S/C18H24N2OS/c1-14-18(22-13-19-14)12-20-10-3-2-6-16(20)9-8-15-5-4-7-17(21)11-15/h4-5,7,11,13,16,21H,2-3,6,8-10,12H2,1H3
• InChIKey: OVNAESIOFFVSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 3-(2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 3-(2-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.170183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57084185
• LogD (pH = 7.4): 1.9881072
• Log P: 3.569875
• Molar Refractivity: 91.9464 cm^3
• Polarizability: 35.509407 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: 3.21
• LOG S: -2.66
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5