4-(2-methoxyphenoxy)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 528908
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(OC)cccc3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-19-15-7-10-20-17(21-15)22-11-8-18(9-12-22,16(23)24)26-14-6-4-3-5-13(14)25-2/h3-7,10H,8-9,11-12H2,1-2H3,(H,23,24)(H,19,20,21)
• InChIKey: HBNOZCWTBGAJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-[4-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 4-(2-methoxyphenoxy)-1-[4-(methylamino)-2-pyrimidinyl]-4-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2223337
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.3949408
• LogD (pH = 7.4): -0.07968258
• Log P: 0.4060055
• Molar Refractivity: 98.176 cm^3
• Polarizability: 36.331738 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.42
• LOG S: -4.34
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 6