2-[4-(1H-indol-3-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 499091
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H29N3O/c1-16(2)7-9-23-11-10-22(15-18(23)8-12-24)14-17-13-21-20-6-4-3-5-19(17)20/h3-7,13,18,21,24H,8-12,14-15H2,1-2H3
• InChIKey: NUCGXLZUQVTAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-indol-3-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1H-indol-3-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(1H-indol-3-ylmethyl)-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.446594
• LogD (pH = 7.4): 1.2265246
• Log P: 2.651395
• Molar Refractivity: 101.6834 cm^3
• Polarizability: 40.410423 Å^3
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.78
• LOG S: -2.17
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 6