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

• ChemBase ID: 534622
• Molecular Formular: C21H24N4S
• Molecular Mass: 364.50706
• Monoisotopic Mass: 364.17216779
• SMILES: n1c(csc1C)c1ccc(N2CCC(NCc3cnccc3)CC2)cc1
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C21H24N4S/c1-16-24-21(15-26-16)18-4-6-20(7-5-18)25-11-8-19(9-12-25)23-14-17-3-2-10-22-13-17/h2-7,10,13,15,19,23H,8-9,11-12,14H2,1H3
• InChIKey: HBCCACCJAPSHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.096572615
• LogD (pH = 7.4): 1.1467444
• Log P: 3.0467818
• Molar Refractivity: 107.512 cm^3
• Polarizability: 42.51379 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: 3.25
• LOG S: -2.32
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5