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

• ChemBase ID: 776481
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H29N3O/c24-12-9-19-15-22(10-11-23(19)18-6-2-3-7-18)14-17-13-16-5-1-4-8-20(16)21-17/h1,4-5,8,13,18-19,21,24H,2-3,6-7,9-12,14-15H2
• InChIKey: XNQVNZFXNVMOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4708605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7230149
• LogD (pH = 7.4): 0.77002436
• Log P: 2.564852
• Molar Refractivity: 98.8559 cm^3
• Polarizability: 39.901436 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: -1.76
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 5