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

• ChemBase ID: 710014
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCc2nc(sc2)N)CCC1
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5OS/c20-19-21-14(12-26-19)7-8-18(25)24-9-3-4-13(11-24)10-17-22-15-5-1-2-6-16(15)23-17/h1-2,5-6,12-13H,3-4,7-11H2,(H2,20,21)(H,22,23)
• InChIKey: ODUDUHVCGPCADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7333513
• LogD (pH = 7.4): 2.0247228
• Log P: 2.0295854
• Molar Refractivity: 102.186 cm^3
• Polarizability: 40.1929 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.75
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5