1-cyclopentanecarbonyl-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 433590
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: N1(C(=O)C2CCCC2)CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C15H25NO3/c1-2-8-15(14(18)19)9-5-10-16(11-15)13(17)12-6-3-4-7-12/h12H,2-11H2,1H3,(H,18,19)
• InChIKey: RUTKUCTUEBGKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopentanecarbonyl-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-(cyclopentylcarbonyl)-3-propyl-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.650153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8538184
• LogD (pH = 7.4): 0.07627888
• Log P: 2.7601671
• Molar Refractivity: 72.7914 cm^3
• Polarizability: 28.636408 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -3.59
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4