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

• ChemBase ID: 569036
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H25N3O4/c1-18-8-9-20(12-15(18)17(22)23)16(21)13-4-6-19(7-5-13)11-14-3-2-10-24-14/h2-3,10,13,15H,4-9,11-12H2,1H3,(H,22,23)
• InChIKey: OESAIVALPRIORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.55947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4196324
• LogD (pH = 7.4): -2.8265
• Log P: -2.703265
• Molar Refractivity: 88.8691 cm^3
• Polarizability: 34.494453 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -4.15
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 4