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

• ChemBase ID: 423559
• Molecular Formular: C22H26N4S
• Molecular Mass: 378.53364
• Monoisotopic Mass: 378.18781785
• SMILES: n1c(csc1C)c1cc(N2CCC(NCc3c(cncc3)C)CC2)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)NCc1ccncc1C
• InChI: InChI=1S/C22H26N4S/c1-16-13-23-9-6-19(16)14-24-20-7-10-26(11-8-20)21-5-3-4-18(12-21)22-15-27-17(2)25-22/h3-6,9,12-13,15,20,24H,7-8,10-11,14H2,1-2H3
• InChIKey: WHVKALMQRGMBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37717396
• LogD (pH = 7.4): 1.4969532
• Log P: 3.560203
• Molar Refractivity: 112.5532 cm^3
• Polarizability: 44.285866 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -2.81
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5