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

• ChemBase ID: 504598
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: n1c(csc1C)c1cc(N2CCC(NCC3COCCC3)CC2)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)NCC1CCCOC1
• InChI: InChI=1S/C21H29N3OS/c1-16-23-21(15-26-16)18-5-2-6-20(12-18)24-9-7-19(8-10-24)22-13-17-4-3-11-25-14-17/h2,5-6,12,15,17,19,22H,3-4,7-11,13-14H2,1H3
• InChIKey: LICHCKODQOAKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24131472
• LogD (pH = 7.4): 0.11456727
• Log P: 3.0033247
• Molar Refractivity: 108.251 cm^3
• Polarizability: 42.978607 Å^3
• Polar Surface Area: 37.39 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: 2.97
• LOG S: -3.44
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5