3-(2-amino-1,3-thiazol-4-yl)-1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 342060
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: n1c(scc1CCC(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCc1csc(n1)N
• InChI: InChI=1S/C18H22N4O3S/c19-18-20-14(11-26-18)2-4-17(23)22-7-5-21(6-8-22)10-13-1-3-15-16(9-13)25-12-24-15/h1,3,9,11H,2,4-8,10,12H2,(H2,19,20)
• InChIKey: QSWBNCKSSPIGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-1-one
• Synonyms: 4-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.37326238
• LogD (pH = 7.4): 1.2463735
• Log P: 1.2788312
• Molar Refractivity: 98.9701 cm^3
• Polarizability: 38.074764 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -3.13
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 5