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

• ChemBase ID: 571131
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H33N3O/c26-13-10-20-17-24(11-12-25(20)15-18-6-2-1-3-7-18)16-19-14-23-22-9-5-4-8-21(19)22/h4-5,8-9,14,18,20,23,26H,1-3,6-7,10-13,15-17H2
• InChIKey: KQLLRNKLXUIJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0020380386
• LogD (pH = 7.4): 1.2299414
• Log P: 3.4044323
• Molar Refractivity: 108.3102 cm^3
• Polarizability: 43.594616 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: -2.65
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 6