ethyl 2-[methyl({1-[4-(3-phenylpropanamido)phenyl]piperidin-4-yl})amino]acetate

• ChemBase ID: 606833
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(N(CC(=O)OCC)C)CC1
• Canonical SMILES: CCOC(=O)CN(C1CCN(CC1)c1ccc(cc1)NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C25H33N3O3/c1-3-31-25(30)19-27(2)22-15-17-28(18-16-22)23-12-10-21(11-13-23)26-24(29)14-9-20-7-5-4-6-8-20/h4-8,10-13,22H,3,9,14-19H2,1-2H3,(H,26,29)
• InChIKey: PDZWZORRHDAJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[methyl({1-[4-(3-phenylpropanamido)phenyl]piperidin-4-yl})amino]acetate
• IUPAC Traditional name: ethyl 2-[methyl({1-[4-(3-phenylpropanamido)phenyl]piperidin-4-yl})amino]acetate
• Synonyms: ethyl N-methyl-N-(1-{4-[(3-phenylpropanoyl)amino]phenyl}-4-piperidinyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7780905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.889333
• LogD (pH = 7.4): 3.3886983
• Log P: 3.6054
• Molar Refractivity: 125.7259 cm^3
• Polarizability: 47.76189 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -5.84
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8