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

• ChemBase ID: 524515
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(=O)[C@@H](N)C)CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccccc1)N
• InChI: InChI=1S/C23H29N3O3/c1-17(24)23(28)26-15-12-21(13-16-26)29-20-9-7-19(8-10-20)22(27)25-14-11-18-5-3-2-4-6-18/h2-10,17,21H,11-16,24H2,1H3,(H,25,27)/t17-/m0/s1
• InChIKey: YYEMAKGZSUNUMF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(2S)-2-aminopropanoyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-({1-[(2S)-2-aminopropanoyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• Synonyms: 4-[(1-L-alanylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84877676
• LogD (pH = 7.4): 0.78078973
• Log P: 1.8013601
• Molar Refractivity: 113.4398 cm^3
• Polarizability: 43.85013 Å^3
• Polar Surface Area: 84.66 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: 2.43
• LOG S: -4.16
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7