1-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol

• ChemBase ID: 663072
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(c(c[nH]n1)CNCCN1CCC(CC1)O)c1cc(c(cc1)C)C
• Canonical SMILES: OC1CCN(CC1)CCNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H28N4O/c1-14-3-4-16(11-15(14)2)19-17(13-21-22-19)12-20-7-10-23-8-5-18(24)6-9-23/h3-4,11,13,18,20,24H,5-10,12H2,1-2H3,(H,21,22)
• InChIKey: BBXGIWFYASIZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• Synonyms: 1-[2-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426109
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6596396
• LogD (pH = 7.4): 0.346089
• Log P: 2.2324011
• Molar Refractivity: 99.5834 cm^3
• Polarizability: 39.323242 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.85
• LOG S: -1.93
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 6