N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 476764
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(NC1CCN(CC(=O)NC2CC2)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)NC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C20H25N5O2/c26-19(23-17-4-5-17)13-25-8-6-18(7-9-25)24-20(27)15-3-1-2-14(10-15)16-11-21-22-12-16/h1-3,10-12,17-18H,4-9,13H2,(H,21,22)(H,23,26)(H,24,27)
• InChIKey: SCCDJBWRECWQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358184
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2768968
• LogD (pH = 7.4): 0.18885307
• Log P: 0.38605896
• Molar Refractivity: 104.3225 cm^3
• Polarizability: 40.607796 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.78
• LOG S: -2.54
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6