N-[2-(3-methoxyphenyl)-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase ID: 792258
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)Cn2nccc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C25H30N4O4/c1-27(25(31)23-8-4-15-33-23)22(17-19-6-3-7-21(16-19)32-2)20-9-13-28(14-10-20)24(30)18-29-12-5-11-26-29/h3-8,11-12,15-16,20,22H,9-10,13-14,17-18H2,1-2H3
• InChIKey: AKTNVIOZSPAPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)-1-{1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• Synonyms: N-{2-(3-methoxyphenyl)-1-[1-(1H-pyrazol-1-ylacetyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0633388
• LogD (pH = 7.4): 2.0634496
• Log P: 2.063451
• Molar Refractivity: 135.7643 cm^3
• Polarizability: 47.462994 Å^3
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.58
• LOG S: -3.64
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 7