3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-indazole

• ChemBase ID: 617177
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C24H29N5O/c1-18-7-2-5-11-22(18)28-15-13-27(14-16-28)19-8-6-12-29(17-19)24(30)23-20-9-3-4-10-21(20)25-26-23/h2-5,7,9-11,19H,6,8,12-17H2,1H3,(H,25,26)
• InChIKey: QHOZZWPVNBOEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-indazole
• IUPAC Traditional name: 3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-indazole
• Synonyms: 3-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6619228
• LogD (pH = 7.4): 3.3236191
• Log P: 3.7160206
• Molar Refractivity: 121.393 cm^3
• Polarizability: 46.648594 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -5.09
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3