1-[3-(dimethylamino)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 580797
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: C1(C(=O)O)(CN(C(=O)CCN(C)C)CCC1)CC=C(C)C
• Canonical SMILES: CN(CCC(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O)C
• InChI: InChI=1S/C16H28N2O3/c1-13(2)6-9-16(15(20)21)8-5-10-18(12-16)14(19)7-11-17(3)4/h6H,5,7-12H2,1-4H3,(H,20,21)
• InChIKey: HLKWIBPUCGDTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(dimethylamino)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(N,N-dimethyl-beta-alanyl)-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.45053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2111772
• LogD (pH = 7.4): -1.1873264
• Log P: -1.1840466
• Molar Refractivity: 84.3182 cm^3
• Polarizability: 32.480007 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.29
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6