1-[1-(propan-2-yl)piperidin-4-yl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 448475
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN1C1CCN(CC1)C(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H31N5O/c1-17(2)25-14-9-19(10-15-25)26-12-4-8-21(26)22(28)24-18-6-3-7-20(16-18)27-13-5-11-23-27/h3,5-7,11,13,16-17,19,21H,4,8-10,12,14-15H2,1-2H3,(H,24,28)
• InChIKey: HHCZJQIFYNJNGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)piperidin-4-yl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(1-isopropylpiperidin-4-yl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1-isopropyl-4-piperidinyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8789197
• LogD (pH = 7.4): 0.39266217
• Log P: 2.606216
• Molar Refractivity: 114.6165 cm^3
• Polarizability: 44.15129 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -2.98
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4