ethyl 4-(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 556464
• Molecular Formular: C21H37N3O4
• Molecular Mass: 395.53618
• Monoisotopic Mass: 395.27840668
• SMILES: N1(C(=O)OCC)CCC(N2CCC(CC2)CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C21H37N3O4/c1-2-27-21(26)24-13-9-18(10-14-24)23-11-7-17(8-12-23)5-6-20(25)22-16-19-4-3-15-28-19/h17-19H,2-16H2,1H3,(H,22,25)
• InChIKey: RATXZZYBGXLMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate
• Synonyms: ethyl 4-{3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propyl}-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.86289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4350495
• LogD (pH = 7.4): -1.1871232
• Log P: 0.9615723
• Molar Refractivity: 108.6142 cm^3
• Polarizability: 42.5725 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -4.26
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6