4-({1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide

• ChemBase ID: 642888
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)[C@@H]1CCC(=O)N1)NCCc1ccccc1
• InChI: InChI=1S/C25H29N3O4/c29-23-11-10-22(27-23)25(31)28-16-13-21(14-17-28)32-20-8-6-19(7-9-20)24(30)26-15-12-18-4-2-1-3-5-18/h1-9,21-22H,10-17H2,(H,26,30)(H,27,29)/t22-/m0/s1
• InChIKey: CAIFZWBYDXORLZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-({1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• Synonyms: 4-{[1-(5-oxo-L-prolyl)-4-piperidinyl]oxy}-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.103264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4904004
• LogD (pH = 7.4): 1.4903256
• Log P: 1.4904017
• Molar Refractivity: 121.0303 cm^3
• Polarizability: 46.497894 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -4.05
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7