1-[3-(1-methylpiperidin-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 373188
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C1(C(=O)O)(CCN(C(=O)CCC2CN(CCC2)C)CC1)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-22-13-5-6-17(16-22)9-10-19(24)23-14-11-21(12-15-23,20(25)26)18-7-3-2-4-8-18/h2-4,7-8,17H,5-6,9-16H2,1H3,(H,25,26)
• InChIKey: SRVIIULHILQHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-methylpiperidin-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(1-methylpiperidin-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-phenyl-4-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9419718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3613903
• LogD (pH = 7.4): -0.35892776
• Log P: -0.3547249
• Molar Refractivity: 102.0626 cm^3
• Polarizability: 39.736595 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.03
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5