ethyl 1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 695464
• Molecular Formular: C24H31NO4S
• Molecular Mass: 429.57224
• Monoisotopic Mass: 429.19737948
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)sc(cc1)COC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(s1)COC)CCCc1ccccc1
• InChI: InChI=1S/C24H31NO4S/c1-3-29-23(27)24(14-7-11-19-9-5-4-6-10-19)15-8-16-25(18-24)22(26)21-13-12-20(30-21)17-28-2/h4-6,9-10,12-13H,3,7-8,11,14-18H2,1-2H3
• InChIKey: MLKLFHXVGGRAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-(3-phenylpropyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9475803
• LogD (pH = 7.4): 4.9475803
• Log P: 4.9475803
• Molar Refractivity: 119.3155 cm^3
• Polarizability: 46.02455 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.72
• LOG S: -3.72
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7