N-(2-phenylethyl)-3-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 481976
• Molecular Formular: C25H32N2O2S
• Molecular Mass: 424.59878
• Monoisotopic Mass: 424.21844927
• SMILES: N1(CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCSCC1)NCCc1ccccc1
• InChI: InChI=1S/C25H32N2O2S/c28-25(26-14-9-20-5-2-1-3-6-20)21-7-4-8-24(19-21)29-23-10-15-27(16-11-23)22-12-17-30-18-13-22/h1-8,19,22-23H,9-18H2,(H,26,28)
• InChIKey: RSLZHWWHEZQROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-3-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2-phenylethyl)-3-{[1-(thian-4-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-phenylethyl)-3-{[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4364096
• LogD (pH = 7.4): 1.8225579
• Log P: 3.7824917
• Molar Refractivity: 125.7681 cm^3
• Polarizability: 48.670662 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -6.29
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7