1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 754329
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(N2CCC(C(=O)O)(CC2)Oc2ccccc2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c23-11-8-19-15-12-16(21-13-20-15)22-9-6-18(7-10-22,17(24)25)26-14-4-2-1-3-5-14/h1-5,12-13,23H,6-11H2,(H,24,25)(H,19,20,21)
• InChIKey: NLRBXHKPRDOIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2925467
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.72229683
• LogD (pH = 7.4): -1.184176
• Log P: -0.7106897
• Molar Refractivity: 98.3726 cm^3
• Polarizability: 36.272064 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.24
• LOG S: -3.33
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 7