3-(2-amino-1,3-thiazol-4-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 661925
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CCc2nc(sc2)N)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)CCc1csc(n1)N
• InChI: InChI=1S/C19H23N5OS/c1-12-4-2-6-15-17(12)23-18(22-15)13-5-3-9-24(10-13)16(25)8-7-14-11-26-19(20)21-14/h2,4,6,11,13H,3,5,7-10H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: DEFZZBKHKCDOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 4-{3-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0295079
• LogD (pH = 7.4): 2.424724
• Log P: 2.432359
• Molar Refractivity: 102.5751 cm^3
• Polarizability: 40.115307 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -3.95
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4