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

• ChemBase ID: 767316
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H33N3O/c26-13-10-21-17-24(11-12-25(21)15-18-6-2-1-3-7-18)16-20-14-19-8-4-5-9-22(19)23-20/h4-5,8-9,14,18,21,23,26H,1-3,6-7,10-13,15-17H2
• InChIKey: LKTDSPVXGFTFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.028712176
• LogD (pH = 7.4): 1.3440319
• Log P: 3.3244333
• Molar Refractivity: 108.1877 cm^3
• Polarizability: 43.594795 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: 4.63
• LOG S: -2.94
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 6