2-methoxy-2-phenyl-N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 559154
• Molecular Formular: C23H30N6O2
• Molecular Mass: 422.5233
• Monoisotopic Mass: 422.24302423
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCn1nccc1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C23H30N6O2/c1-31-22(19-7-3-2-4-8-19)23(30)26-21-9-13-25-29(21)20-10-17-27(18-11-20)14-6-16-28-15-5-12-24-28/h2-5,7-9,12-13,15,20,22H,6,10-11,14,16-18H2,1H3,(H,26,30)
• InChIKey: LAUKTFPJEYZYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-phenyl-N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-methoxy-2-phenyl-N-(2-{1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• Synonyms: 2-methoxy-2-phenyl-N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.453039
• LogD (pH = 7.4): 0.076807916
• Log P: 1.8067619
• Molar Refractivity: 143.1979 cm^3
• Polarizability: 45.915592 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.42
• LOG S: -4.87
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8