2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase ID: 419083
• Molecular Formular: C19H23ClN4O3
• Molecular Mass: 390.86392
• Monoisotopic Mass: 390.1458683
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCc1c[nH]nc1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H23ClN4O3/c1-13(25)24-8-5-16(6-9-24)27-18-3-2-15(20)10-17(18)19(26)21-7-4-14-11-22-23-12-14/h2-3,10-12,16H,4-9H2,1H3,(H,21,26)(H,22,23)
• InChIKey: IVKHPSWZRAIMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.602139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0648133
• LogD (pH = 7.4): 1.0649524
• Log P: 1.0649544
• Molar Refractivity: 104.0784 cm^3
• Polarizability: 39.218857 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -4.39
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6