4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 427167
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H28N4O3/c1-14-20(15(2)25-24-14)13-23-21(27)16-5-7-18(8-6-16)29-19-9-11-26(12-10-19)22(28)17-3-4-17/h5-8,17,19H,3-4,9-13H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: SGTSXPVQQVRODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
• Synonyms: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2801486
• LogD (pH = 7.4): 1.2829405
• Log P: 1.2829762
• Molar Refractivity: 111.659 cm^3
• Polarizability: 41.94431 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: 0.58
• LOG S: -5.2
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6