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

• ChemBase ID: 597134
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H29N3O/c24-12-9-18-15-22(10-11-23(18)17-5-1-2-6-17)14-16-13-21-20-8-4-3-7-19(16)20/h3-4,7-8,13,17-18,21,24H,1-2,5-6,9-12,14-15H2
• InChIKey: AOIPMBKFTKSURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72429997
• LogD (pH = 7.4): 0.6203287
• Log P: 2.6448507
• Molar Refractivity: 98.9784 cm^3
• Polarizability: 39.90126 Å^3
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -2.05
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 5