N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 363747
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H32N4O3/c31-25-15-19(17-30(25)22-6-7-22)16-28-26(32)20-4-8-23(9-5-20)33-24-10-13-29(14-11-24)18-21-3-1-2-12-27-21/h1-5,8-9,12,19,22,24H,6-7,10-11,13-18H2,(H,28,32)
• InChIKey: RSDNVJPXOIQMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55941415
• LogD (pH = 7.4): 0.90578264
• Log P: 1.1030289
• Molar Refractivity: 126.2869 cm^3
• Polarizability: 48.86169 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -4.13
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8