1-(2-aminopyrimidin-4-yl)-4-(2H-1,3-benzodioxol-5-yloxy)piperidine-4-carboxylic acid

• ChemBase ID: 783106
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(OCO4)cc3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)(Oc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C17H18N4O5/c18-16-19-6-3-14(20-16)21-7-4-17(5-8-21,15(22)23)26-11-1-2-12-13(9-11)25-10-24-12/h1-3,6,9H,4-5,7-8,10H2,(H,22,23)(H2,18,19,20)
• InChIKey: NDVLQEMZERSSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyrimidin-4-yl)-4-(2H-1,3-benzodioxol-5-yloxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-aminopyrimidin-4-yl)-4-(2H-1,3-benzodioxol-5-yloxy)piperidine-4-carboxylic acid
• Synonyms: 1-(2-aminopyrimidin-4-yl)-4-(1,3-benzodioxol-5-yloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.0046594
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.12344538
• LogD (pH = 7.4): -0.45619658
• Log P: -0.11696216
• Molar Refractivity: 91.9863 cm^3
• Polarizability: 34.50579 Å^3
• Polar Surface Area: 120.03 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 2
• Log P: 1.5
• LOG S: -2.7
• Polar Surface Area: 120.03 Å^2