1,4-dimethyl 2-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)butanedioate

• ChemBase ID: 357006
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NC(CC(=O)OC)C(=O)OC)CC1
• Canonical SMILES: COC(=O)CC(C(=O)OC)NC1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C28H37N3O5/c1-35-27(33)20-25(28(34)36-2)29-23-16-18-31(19-17-23)24-14-12-22(13-15-24)30-26(32)11-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,23,25,29H,6-7,10-11,16-20H2,1-2H3,(H,30,32)
• InChIKey: FWEOWHZNXWWJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)butanedioate
• Synonyms: dimethyl N-(1-{4-[(5-phenylpentanoyl)amino]phenyl}-4-piperidinyl)aspartate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2132232
• LogD (pH = 7.4): 3.8110266
• Log P: 3.8275278
• Molar Refractivity: 140.183 cm^3
• Polarizability: 53.978992 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.13
• LOG S: -6.92
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 12