2-[1-cyclopentyl-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 719614
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H29N3O/c25-13-9-20-16-23(11-12-24(20)19-6-1-2-7-19)15-18-5-3-4-17-14-22-10-8-21(17)18/h3-5,8,10,14,19-20,25H,1-2,6-7,9,11-13,15-16H2
• InChIKey: SPDYTIXLAOAVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-cyclopentyl-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-cyclopentyl-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-cyclopentyl-4-(5-isoquinolinylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Log P: 2.3178933
• Molar Refractivity: 102.1852 cm^3
• Polarizability: 41.312366 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1305273
• LogD (pH = 7.4): 0.3519494

供应商提供(Chembridge)

• Log P: 3.05
• LOG S: -1.66
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1