3-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 410119
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C25H30N6O2/c32-23(30-16-14-29(15-17-30)22-9-3-4-12-26-22)11-10-19-6-5-13-31(18-19)25(33)24-20-7-1-2-8-21(20)27-28-24/h1-4,7-9,12,19H,5-6,10-11,13-18H2,(H,27,28)
• InChIKey: FXAASXYQOJKFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 3-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)carbonyl]-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6527722
• LogD (pH = 7.4): 2.47721
• Log P: 2.5198193
• Molar Refractivity: 128.3747 cm^3
• Polarizability: 49.16971 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -5.16
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5