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

• ChemBase ID: 625403
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: n1c(csc1C)c1cc(N2CCC(NC3CCOCC3)CC2)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C20H27N3OS/c1-15-21-20(14-25-15)16-3-2-4-19(13-16)23-9-5-17(6-10-23)22-18-7-11-24-12-8-18/h2-4,13-14,17-18,22H,5-12H2,1H3
• InChIKey: UTFHQZMZAHDMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -2.81

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7416447
• LogD (pH = 7.4): -0.3346127
• Log P: 2.501167
• Molar Refractivity: 103.5318 cm^3
• Polarizability: 41.133953 Å^3
• Polar Surface Area: 37.39 Å^2