N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase ID: 819666
• Molecular Formular: C22H27N5S
• Molecular Mass: 393.54828
• Monoisotopic Mass: 393.19871689
• SMILES: n1c(scc1C)CN(C1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1)C
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C22H27N5S/c1-16-15-28-22(24-16)14-26(3)19-8-11-27(12-9-19)20-6-4-5-18(13-20)21-7-10-23-17(2)25-21/h4-7,10,13,15,19H,8-9,11-12,14H2,1-3H3
• InChIKey: WFMNEWSUWOEGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• Synonyms: N-methyl-1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1374358
• LogD (pH = 7.4): 2.9021082
• Log P: 3.5124876
• Molar Refractivity: 115.7301 cm^3
• Polarizability: 45.22152 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -3.87
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5