N,4-dimethyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 727572
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-15(24-17(18-2)20-12)16(22)21-8-4-6-14(10-21)23-11-13-5-3-7-19-9-13/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,18,20)
• InChIKey: HLOZXCBZQBDGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N,4-dimethyl-5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N,4-dimethyl-5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.839368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2159213
• LogD (pH = 7.4): 1.2754307
• Log P: 1.2762585
• Molar Refractivity: 94.8913 cm^3
• Polarizability: 35.43156 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -1.67
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5