1-[4-(aminomethyl)cyclohexanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 330310
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: N1(C(=O)C2CCC(CC2)CN)CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)C1CCC(CC1)CN)C(=O)O
• InChI: InChI=1S/C17H28N2O3/c1-2-8-17(16(21)22)9-3-10-19(12-17)15(20)14-6-4-13(11-18)5-7-14/h2,13-14H,1,3-12,18H2,(H,21,22)
• InChIKey: SJPDWGJNTQUKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)cyclohexanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(aminomethyl)cyclohexanecarbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-{[4-(aminomethyl)cyclohexyl]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2195973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55870306
• LogD (pH = 7.4): -0.5412042
• Log P: -0.54118997
• Molar Refractivity: 85.4943 cm^3
• Polarizability: 33.594738 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -2.84
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5