3-(piperidin-3-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide

• ChemBase ID: 342228
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCSc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCSc1ccccn1
• InChI: InChI=1S/C19H23N3OS/c23-19(22-11-12-24-18-8-1-2-10-21-18)16-6-3-5-15(13-16)17-7-4-9-20-14-17/h1-3,5-6,8,10,13,17,20H,4,7,9,11-12,14H2,(H,22,23)
• InChIKey: GASVRMDRNXTTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 3-(piperidin-3-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide
• Synonyms: 3-piperidin-3-yl-N-[2-(pyridin-2-ylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4421054
• LogD (pH = 7.4): 0.30358133
• Log P: 2.7776184
• Molar Refractivity: 100.5848 cm^3
• Polarizability: 38.529366 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -3.99
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6