3-ethyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 818130
• Molecular Formular: C18H30N2O3
• Molecular Mass: 322.4424
• Monoisotopic Mass: 322.22564283
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CC)C1(N2CCCC2)CCCC1
• Canonical SMILES: CCC1(CCCN(C1)C(=O)C1(CCCC1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H30N2O3/c1-2-17(16(22)23)8-7-11-19(14-17)15(21)18(9-3-4-10-18)20-12-5-6-13-20/h2-14H2,1H3,(H,22,23)
• InChIKey: FBMOIAVMKRPNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.22276424
• LogD (pH = 7.4): -0.2087717
• Log P: -0.20313422
• Molar Refractivity: 89.0122 cm^3
• Polarizability: 34.953934 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.3467603
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.49
• LOG S: -3.68
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1