1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 860359
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2oc(cc2)C2OCCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc(o1)C1CCCCO1)n1cccn1
• InChI: InChI=1S/C19H25N3O4/c23-18(24)19(22-10-3-9-20-22)7-11-21(12-8-19)14-15-5-6-17(26-15)16-4-1-2-13-25-16/h3,5-6,9-10,16H,1-2,4,7-8,11-14H2,(H,23,24)
• InChIKey: GHHCTWZRWAJDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4184494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1053447
• LogD (pH = 7.4): -1.143303
• Log P: -1.1044998
• Molar Refractivity: 106.7972 cm^3
• Polarizability: 37.00173 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -5.25
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 5