{1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}methanol

• ChemBase ID: 336841
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(C(=O)N2C(CO)CCCC2)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O4/c1-24-15-6-4-7-16(10-15)25-12-13-9-17(20-19-13)18(23)21-8-3-2-5-14(21)11-22/h4,6-7,9-10,14,22H,2-3,5,8,11-12H2,1H3,(H,19,20)
• InChIKey: XJZJRXVOYDCHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}methanol
• Synonyms: [1-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5104231
• LogD (pH = 7.4): 1.5095458
• Log P: 1.5104355
• Molar Refractivity: 93.7662 cm^3
• Polarizability: 35.583958 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -3.75
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5