1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 522030
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(C(=O)N2CCC(CC2)(c2cnccc2)O)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-28-17-6-2-4-15(12-17)19-18(14-23-24-19)20(26)25-10-7-21(27,8-11-25)16-5-3-9-22-13-16/h2-6,9,12-14,27H,7-8,10-11H2,1H3,(H,23,24)
• InChIKey: UASVZCPWDITKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.621289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1449484
• LogD (pH = 7.4): 1.1984551
• Log P: 1.1994556
• Molar Refractivity: 105.9142 cm^3
• Polarizability: 41.229023 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -3.41
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4