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

• ChemBase ID: 689119
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C16H20N4O2S/c1-17-16-19-14(11-23-16)15(21)20-8-4-6-13(9-20)22-10-12-5-2-3-7-18-12/h2-3,5,7,11,13H,4,6,8-10H2,1H3,(H,17,19)
• InChIKey: YMHGXYKRJJIUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4716239
• LogD (pH = 7.4): 1.4796675
• Log P: 1.4797711
• Molar Refractivity: 89.6215 cm^3
• Polarizability: 33.67653 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: -0.54
• LOG S: -1.17
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5