2-[4-(1H-indole-2-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 493662
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(C(=O)N2CC(N(Cc3nc(ccc3)C)CC2)CCO)[nH]c2c(c1)cccc2
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-16-5-4-7-18(23-16)14-25-10-11-26(15-19(25)9-12-27)22(28)21-13-17-6-2-3-8-20(17)24-21/h2-8,13,19,24,27H,9-12,14-15H2,1H3
• InChIKey: DMKTVJGYQBVWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-indole-2-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1H-indole-2-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{4-(1H-indol-2-ylcarbonyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7856357
• LogD (pH = 7.4): 1.2746674
• Log P: 1.2863885
• Molar Refractivity: 109.2968 cm^3
• Polarizability: 43.146145 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -1.88
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5