2-(2H-indazol-2-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 324336
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C24H29N5O/c30-24(19-29-17-20-7-4-5-11-23(20)25-29)28-12-6-10-22(18-28)27-15-13-26(14-16-27)21-8-2-1-3-9-21/h1-5,7-9,11,17,22H,6,10,12-16,18-19H2
• InChIKey: VPIZGVTTYDARSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-indazol-2-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(indazol-2-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
• Synonyms: 2-{2-oxo-2-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]ethyl}-2H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9483302
• LogD (pH = 7.4): 2.6499443
• Log P: 3.1172745
• Molar Refractivity: 130.5187 cm^3
• Polarizability: 46.943085 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -3.75
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4