3-(1,3-benzothiazol-2-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 453136
• Molecular Formular: C25H30N4OS
• Molecular Mass: 434.5969
• Monoisotopic Mass: 434.2140326
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H30N4OS/c30-25(13-12-24-26-22-10-4-5-11-23(22)31-24)29-14-6-9-21(19-29)28-17-15-27(16-18-28)20-7-2-1-3-8-20/h1-5,7-8,10-11,21H,6,9,12-19H2
• InChIKey: YGVKLWKHZQWFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]propyl}-1,3-benzothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.0
• LOG S: -4.51
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.68499
• LogD (pH = 7.4): 3.4065132
• Log P: 3.9242575
• Molar Refractivity: 125.8572 cm^3
• Polarizability: 49.74917 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0