ethyl 3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanoate

• ChemBase ID: 537557
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNc1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C14H22N4O3/c1-2-21-13(20)6-8-16-14-15-7-5-12(17-14)18-9-3-4-11(19)10-18/h5,7,11,19H,2-4,6,8-10H2,1H3,(H,15,16,17)
• InChIKey: AFGCZAUTCIIXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanoate
• IUPAC Traditional name: ethyl 3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanoate
• Synonyms: ethyl 3-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869298
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.32974276
• LogD (pH = 7.4): 0.73903084
• Log P: 0.89696157
• Molar Refractivity: 81.4094 cm^3
• Polarizability: 29.941383 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -2.89
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7