4-(2-methylphenoxy)-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 623260
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)[C@H]2NCCCC2)CC1
• Canonical SMILES: O=C([C@@H]1CCCCN1)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-14-6-2-3-8-16(14)25-19(18(23)24)9-12-21(13-10-19)17(22)15-7-4-5-11-20-15/h2-3,6,8,15,20H,4-5,7,9-13H2,1H3,(H,23,24)/t15-/m0/s1
• InChIKey: OVWXQSFTLYVCPH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenoxy)-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylphenoxy)-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxylic acid
• Synonyms: 4-(2-methylphenoxy)-1-[(2S)-piperidin-2-ylcarbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5718856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.61566347
• LogD (pH = 7.4): -0.62385404
• Log P: -0.6131256
• Molar Refractivity: 93.4307 cm^3
• Polarizability: 36.676327 Å^3
• Polar Surface Area: 78.87 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: 2.13
• LOG S: -3.54
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4