N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(1,3-benzoxazol-2-yl)piperidin-4-amine

• ChemBase ID: 731280
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(nc2c(o1)cccc2)N1CCC(CC1)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H23N5OS/c19-17-21-14(12-25-17)4-3-9-20-13-7-10-23(11-8-13)18-22-15-5-1-2-6-16(15)24-18/h1-2,5-6,12-13,20H,3-4,7-11H2,(H2,19,21)
• InChIKey: RPHCSACJHVQTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(1,3-benzoxazol-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(1,3-benzoxazol-2-yl)piperidin-4-amine
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(1,3-benzoxazol-2-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.957554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6833429
• LogD (pH = 7.4): -0.040551703
• Log P: 2.6016533
• Molar Refractivity: 99.7083 cm^3
• Polarizability: 38.902718 Å^3
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -2.65
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 6