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

• ChemBase ID: 551286
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2[nH]ncc2)C)cc1)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1ccn[nH]1
• InChI: InChI=1S/C21H26N4O3/c1-24(14-17-8-11-22-23-17)20(26)15-4-6-18(7-5-15)28-19-9-12-25(13-10-19)21(27)16-2-3-16/h4-8,11,16,19H,2-3,9-10,12-14H2,1H3,(H,22,23)
• InChIKey: XCDJSWWGAYLRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC Traditional name: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• Synonyms: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0955762
• LogD (pH = 7.4): 1.095719
• Log P: 1.0957218
• Molar Refractivity: 106.692 cm^3
• Polarizability: 40.26377 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -4.08
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6