3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 698516
• Molecular Formular: C18H22N2O4S2
• Molecular Mass: 394.50828
• Monoisotopic Mass: 394.10209919
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3cscc3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)NCc1cscc1
• InChI: InChI=1S/C18H22N2O4S2/c1-26(22,23)20-8-5-16(6-9-20)24-17-4-2-3-15(11-17)18(21)19-12-14-7-10-25-13-14/h2-4,7,10-11,13,16H,5-6,8-9,12H2,1H3,(H,19,21)
• InChIKey: NLKRHGHOXJXTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: 3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(3-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.507838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1435452
• LogD (pH = 7.4): 1.1435453
• Log P: 1.1435453
• Molar Refractivity: 101.538 cm^3
• Polarizability: 39.614513 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -4.9
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5