2-(3-hydroxyphenyl)-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 435621
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(c2ncccc2C)CCN(C(c2cc(O)ccc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C18H21N3O3/c1-13-4-3-7-19-17(13)21-10-8-20(9-11-21)16(18(23)24)14-5-2-6-15(22)12-14/h2-7,12,16,22H,8-11H2,1H3,(H,23,24)
• InChIKey: ZRVQMJMTSSEAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (3-hydroxyphenyl)[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• Synonyms: (3-hydroxyphenyl)[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.210357
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.29912472
• LogD (pH = 7.4): 0.15739529
• Log P: 0.20943838
• Molar Refractivity: 92.1579 cm^3
• Polarizability: 34.891987 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -4.94
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4