1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 447179
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H24N2O4/c20-16(19-7-1-3-14(11-19)17(21)22)13-5-8-18(9-6-13)12-15-4-2-10-23-15/h2,4,10,13-14H,1,3,5-9,11-12H2,(H,21,22)
• InChIKey: ACGWIDKGJQLIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
• Synonyms: 1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.101066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8115368
• LogD (pH = 7.4): -1.846277
• Log P: -1.8033631
• Molar Refractivity: 85.217 cm^3
• Polarizability: 32.964954 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -2.35
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4