1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 688376
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: C1(C(=O)O)(CCN(C(=O)CN(CCOC)C)CC1)Oc1ccccc1
• Canonical SMILES: COCCN(CC(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C18H26N2O5/c1-19(12-13-24-2)14-16(21)20-10-8-18(9-11-20,17(22)23)25-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3,(H,22,23)
• InChIKey: SEOQQKGLNRHNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[N-(2-methoxyethyl)-N-methylglycyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4880464
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0794578
• LogD (pH = 7.4): -2.3874273
• Log P: -2.0821319
• Molar Refractivity: 92.8404 cm^3
• Polarizability: 36.35292 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -2.48
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8