2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 353301
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1c(C(=O)O)cccn1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H21N3O2/c1-20-10-11-21(17(13-20)14-6-3-2-4-7-14)12-16-15(18(22)23)8-5-9-19-16/h2-9,17H,10-13H2,1H3,(H,22,23)/t17-/m1/s1
• InChIKey: LFDMIBKVSCEMGI-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6289318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6557212
• LogD (pH = 7.4): -0.7482124
• Log P: -0.65546715
• Molar Refractivity: 89.5107 cm^3
• Polarizability: 34.717396 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -1.67
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4