4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 760598
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H28N4O3/c25-20(17-5-10-22(11-6-17)14-18-4-1-12-26-18)23-8-3-13-27-19(15-23)16-24-9-2-7-21-24/h1-2,4,7,9,12,17,19H,3,5-6,8,10-11,13-16H2
• InChIKey: JUKUINYDKQURSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8501028
• LogD (pH = 7.4): -0.07619904
• Log P: 0.81921667
• Molar Refractivity: 113.5916 cm^3
• Polarizability: 39.521416 Å^3
• Polar Surface Area: 63.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.15
• LOG S: -2.9
• Polar Surface Area: 63.74 Å^2
• Rotatable Bonds: 5