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

• ChemBase ID: 688786
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)NC1CCSC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC1CSCC1
• InChI: InChI=1S/C20H30N2O3S/c1-14(2)22-9-6-17(7-10-22)25-19-12-15(4-5-18(19)24-3)20(23)21-16-8-11-26-13-16/h4-5,12,14,16-17H,6-11,13H2,1-3H3,(H,21,23)
• InChIKey: WEZULJUKBUJLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}-N-(thiolan-3-yl)benzamide
• IUPAC Traditional name: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-(thiolan-3-yl)benzamide
• Synonyms: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-(tetrahydro-3-thienyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0066402
• LogD (pH = 7.4): 0.60871947
• Log P: 2.1692019
• Molar Refractivity: 107.3197 cm^3
• Polarizability: 41.584835 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.09
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6