ethyl 1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 410151
• Molecular Formular: C24H36N2O4
• Molecular Mass: 416.55364
• Monoisotopic Mass: 416.26750764
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C24H36N2O4/c1-2-29-23(28)24(13-8-11-21-9-4-3-5-10-21)14-18-25(19-15-24)22(27)12-17-26-16-6-7-20-30-26/h3-5,9-10H,2,6-8,11-20H2,1H3
• InChIKey: AKOSSRLZCFNYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1631515
• LogD (pH = 7.4): 3.1637666
• Log P: 3.1637745
• Molar Refractivity: 117.1795 cm^3
• Polarizability: 46.136288 Å^3
• Polar Surface Area: 59.08 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: 3.82
• LOG S: -3.17
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8