N-methyl-4-{[2-(2-phenylethyl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 511939
• Molecular Formular: C18H25N3S
• Molecular Mass: 315.4762
• Monoisotopic Mass: 315.17691882
• SMILES: n1c(scc1CN1C(CCc2ccccc2)CCCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C18H25N3S/c1-19-18-20-16(14-22-18)13-21-12-6-5-9-17(21)11-10-15-7-3-2-4-8-15/h2-4,7-8,14,17H,5-6,9-13H2,1H3,(H,19,20)
• InChIKey: OREDFNHVXSIGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[2-(2-phenylethyl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-{[2-(2-phenylethyl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-{[2-(2-phenylethyl)-1-piperidinyl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5079054
• LogD (pH = 7.4): 3.281559
• Log P: 4.1797714
• Molar Refractivity: 94.7348 cm^3
• Polarizability: 36.12592 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.62
• LOG S: -3.58
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6