N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 511488
• Molecular Formular: C20H30N2O5S
• Molecular Mass: 410.5276
• Monoisotopic Mass: 410.18754307
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H30N2O5S/c1-14(2)22-9-6-17(7-10-22)27-19-12-15(4-5-18(19)26-3)20(23)21-16-8-11-28(24,25)13-16/h4-5,12,14,16-17H,6-11,13H2,1-3H3,(H,21,23)
• InChIKey: PSXHEZPNHRAKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789333
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8633404
• LogD (pH = 7.4): -1.247973
• Log P: 0.31249237
• Molar Refractivity: 108.129 cm^3
• Polarizability: 42.736496 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -2.91
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4