N-[3-(methylsulfanyl)propyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 479074
• Molecular Formular: C22H29N3O2S
• Molecular Mass: 399.54956
• Monoisotopic Mass: 399.19804818
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O2S/c1-28-16-4-13-24-22(26)18-6-8-20(9-7-18)27-21-10-14-25(15-11-21)17-19-5-2-3-12-23-19/h2-3,5-9,12,21H,4,10-11,13-17H2,1H3,(H,24,26)
• InChIKey: OAFKTEFEWMDHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[3-(methylthio)propyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85075504
• LogD (pH = 7.4): 2.3159566
• Log P: 2.513206
• Molar Refractivity: 115.7182 cm^3
• Polarizability: 44.802895 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -5.09
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8