2-{4-[2-(dimethylamino)-2-(2-methylphenyl)acetamido]piperidin-1-yl}acetic acid

• ChemBase ID: 456002
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NC1CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)NC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-13-6-4-5-7-15(13)17(20(2)3)18(24)19-14-8-10-21(11-9-14)12-16(22)23/h4-7,14,17H,8-12H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: UJGIFLMGUPAXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(dimethylamino)-2-(2-methylphenyl)acetamido]piperidin-1-yl}acetic acid
• IUPAC Traditional name: {4-[2-(dimethylamino)-2-(2-methylphenyl)acetamido]piperidin-1-yl}acetic acid
• Synonyms: (4-{[(dimethylamino)(2-methylphenyl)acetyl]amino}-1-piperidinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4107627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.580496
• LogD (pH = 7.4): -1.9911005
• Log P: -1.805413
• Molar Refractivity: 93.7264 cm^3
• Polarizability: 36.392292 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.69
• LOG S: -5.14
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6