1-[2-(3-methyl-4-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]piperidin-4-ol

• ChemBase ID: 694916
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: c1(c(nn(c1)CCN1CCC(CC1)O)C)CN1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)Cc1cn(nc1C)CCN1CCC(CC1)O
• InChI: InChI=1S/C19H33N5O/c1-3-6-21-9-11-23(12-10-21)15-18-16-24(20-17(18)2)14-13-22-7-4-19(25)5-8-22/h3,16,19,25H,1,4-15H2,2H3
• InChIKey: CQEGSLKEZXXCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methyl-4-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-(3-methyl-4-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}pyrazol-1-yl)ethyl]piperidin-4-ol
• Synonyms: 1-(2-{4-[(4-allylpiperazin-1-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.586063
• LogD (pH = 7.4): -1.0722003
• Log P: 0.38894632
• Molar Refractivity: 115.0518 cm^3
• Polarizability: 39.939415 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -1.26
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 7