methyl 3-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)propanoate

• ChemBase ID: 423767
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C26H35N3O3/c1-32-26(31)15-18-27-22-16-19-29(20-17-22)24-13-11-23(12-14-24)28-25(30)10-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,11-14,22,27H,5-6,9-10,15-20H2,1H3,(H,28,30)
• InChIKey: QDNRWGWDPLEREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)propanoate
• IUPAC Traditional name: methyl 3-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)propanoate
• Synonyms: methyl N-(1-{4-[(5-phenylpentanoyl)amino]phenyl}-4-piperidinyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7924194
• LogD (pH = 7.4): 1.7664771
• Log P: 3.9916942
• Molar Refractivity: 129.584 cm^3
• Polarizability: 49.528664 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.11
• LOG S: -6.9
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 11