6-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase ID: 647208
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C18H25N3O/c1-4-16-12-20(9-10-21(16)13(2)3)18(22)15-6-5-14-7-8-19-17(14)11-15/h5-8,11,13,16,19H,4,9-10,12H2,1-3H3
• InChIKey: IYIMHZPFWCMVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 6-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-1H-indole
• Synonyms: 6-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49409693
• LogD (pH = 7.4): 2.254292
• Log P: 2.9296002
• Molar Refractivity: 90.1766 cm^3
• Polarizability: 35.772377 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.18
• LOG S: -3.25
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3