1-[3-(phenylamino)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 377273
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: N1(C(=O)CSc2ncccc2)CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)CSc1ccccn1
• InChI: InChI=1S/C18H21N3OS/c22-18(14-23-17-10-4-5-11-19-17)21-12-6-9-16(13-21)20-15-7-2-1-3-8-15/h1-5,7-8,10-11,16,20H,6,9,12-14H2
• InChIKey: BUMCEDWEXBDAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(phenylamino)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(phenylamino)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: N-phenyl-1-[(2-pyridinylthio)acetyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.775906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.482148
• LogD (pH = 7.4): 2.524802
• Log P: 2.5253706
• Molar Refractivity: 96.3153 cm^3
• Polarizability: 36.599224 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -4.27
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5