N-(furan-2-ylmethyl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide

• ChemBase ID: 494477
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: C(=O)(N(Cc1occc1)CC#C)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1ccco1)CC#C
• InChI: InChI=1S/C23H26N2O5/c1-3-12-25(16-21-5-4-15-29-21)23(27)18-6-8-19(9-7-18)30-20-10-13-24(14-11-20)22(26)17-28-2/h1,4-9,15,20H,10-14,16-17H2,2H3
• InChIKey: SDSDYBLBLDZFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(prop-2-yn-1-yl)benzamide
• Synonyms: N-(2-furylmethyl)-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-2-propyn-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2059487
• LogD (pH = 7.4): 1.2059487
• Log P: 1.2059487
• Molar Refractivity: 112.1524 cm^3
• Polarizability: 42.500008 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -3.44
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 8