4-{4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase ID: 476376
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(c(C(=O)O)cncn1)N1CCN(CC1)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-25-14-3-2-4-15(11-14)26-10-9-21-5-7-22(8-6-21)17-16(18(23)24)12-19-13-20-17/h2-4,11-13H,5-10H2,1H3,(H,23,24)
• InChIKey: JOYZPQIXWQXOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
• Synonyms: 4-{4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.69
• LOG S: -3.87
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1

JChem

• Molar Refractivity: 97.7861 cm^3
• Polarizability: 36.683224 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.2679799
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.89055175
• LogD (pH = 7.4): -1.1010082
• Log P: -0.81780523