ethyl 4-[4-(5-carbamoylpyridin-2-yl)piperazin-1-yl]piperidine-1-carboxylate

• ChemBase ID: 495965
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: N1(C(=O)OCC)CCC(N2CCN(c3ncc(C(=O)N)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C18H27N5O3/c1-2-26-18(25)23-7-5-15(6-8-23)21-9-11-22(12-10-21)16-4-3-14(13-20-16)17(19)24/h3-4,13,15H,2,5-12H2,1H3,(H2,19,24)
• InChIKey: HZWHENBMNGDBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(5-carbamoylpyridin-2-yl)piperazin-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[4-(5-carbamoylpyridin-2-yl)piperazin-1-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-{4-[5-(aminocarbonyl)pyridin-2-yl]piperazin-1-yl}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8171306
• LogD (pH = 7.4): -0.10142134
• Log P: 0.3856342
• Molar Refractivity: 99.8662 cm^3
• Polarizability: 37.512768 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -2.24
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 5