N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase ID: 490389
• Molecular Formular: C20H25N5S
• Molecular Mass: 367.511
• Monoisotopic Mass: 367.18306683
• SMILES: c1(cn(nc1)C)CN(C1CCN(c2cc(c3ncsc3)ccc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1cscn1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H25N5S/c1-23(12-16-11-22-24(2)13-16)18-6-8-25(9-7-18)19-5-3-4-17(10-19)20-14-26-15-21-20/h3-5,10-11,13-15,18H,6-9,12H2,1-2H3
• InChIKey: CMRVPFZWKPJTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• Synonyms: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10153676
• LogD (pH = 7.4): 1.5993459
• Log P: 2.9522974
• Molar Refractivity: 119.4263 cm^3
• Polarizability: 42.048088 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -3.29
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7