2-(2-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}-4-(pyridin-3-yl)phenoxy)acetic acid

• ChemBase ID: 549269
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(CN(Cc2cc(ccc2OCC(=O)O)c2cnccc2)CC1)C)C(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN(C(C1)C)C(C)C)c1cccnc1
• InChI: InChI=1S/C22H29N3O3/c1-16(2)25-10-9-24(13-17(25)3)14-20-11-18(19-5-4-8-23-12-19)6-7-21(20)28-15-22(26)27/h4-8,11-12,16-17H,9-10,13-15H2,1-3H3,(H,26,27)
• InChIKey: PQSOPBQAYDTREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}-4-(pyridin-3-yl)phenoxy)acetic acid
• IUPAC Traditional name: 2-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]-4-(pyridin-3-yl)phenoxyacetic acid
• Synonyms: {2-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]-4-pyridin-3-ylphenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4060953
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08918697
• LogD (pH = 7.4): -0.04017008
• Log P: -0.034425177
• Molar Refractivity: 109.7641 cm^3
• Polarizability: 44.149483 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -5.59
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7