2-{1-cyclopentyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 498590
• Molecular Formular: C16H30N6O
• Molecular Mass: 322.449
• Monoisotopic Mass: 322.24810961
• SMILES: n1nn(c(n1)C)CCCN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCCn2nnnc2C)CCN1C1CCCC1
• InChI: InChI=1S/C16H30N6O/c1-14-17-18-19-22(14)9-4-8-20-10-11-21(15-5-2-3-6-15)16(13-20)7-12-23/h15-16,23H,2-13H2,1H3
• InChIKey: LGRUGNYJKDOLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclopentyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-cyclopentyl-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-cyclopentyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1604564
• LogD (pH = 7.4): -1.7650218
• Log P: 0.18582694
• Molar Refractivity: 104.151 cm^3
• Polarizability: 35.081486 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.18
• LOG S: -1.7
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 7