{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase ID: 760374
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H24N4O3/c1-29-17-6-4-5-16(13-17)20-18(14-24-25-20)22(28)26-11-8-15(9-12-26)21(27)19-7-2-3-10-23-19/h2-7,10,13-15,21,27H,8-9,11-12H2,1H3,(H,24,25)
• InChIKey: WBUVHUAWYSTBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC Traditional name: {1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• Synonyms: (1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.622087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9803249
• LogD (pH = 7.4): 2.0287967
• Log P: 2.0297158
• Molar Refractivity: 110.0657 cm^3
• Polarizability: 43.0723 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -2.36
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5