1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 499774
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: N1(C(=O)CSc2ncccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CSc1ccccn1
• InChI: InChI=1S/C20H23N3O3S/c24-20(14-27-19-5-1-2-8-21-19)23-9-3-4-16(13-23)22-15-6-7-17-18(12-15)26-11-10-25-17/h1-2,5-8,12,16,22H,3-4,9-11,13-14H2
• InChIKey: CARYIGCWDAXCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-pyridinylthio)acetyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.775906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8900228
• LogD (pH = 7.4): 2.0362916
• Log P: 2.0385032
• Molar Refractivity: 107.2727 cm^3
• Polarizability: 40.91212 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.54
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5