1-{[2-(pyridin-2-yl)piperidin-1-yl]sulfonyl}azepane

• ChemBase ID: 542482
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: S(=O)(=O)(N1C(c2ncccc2)CCCC1)N1CCCCCC1
• Canonical SMILES: O=S(=O)(N1CCCCC1c1ccccn1)N1CCCCCC1
• InChI: InChI=1S/C16H25N3O2S/c20-22(21,18-12-6-1-2-7-13-18)19-14-8-4-10-16(19)15-9-3-5-11-17-15/h3,5,9,11,16H,1-2,4,6-8,10,12-14H2
• InChIKey: JJESCEYPXZIKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(pyridin-2-yl)piperidin-1-yl]sulfonyl}azepane
• IUPAC Traditional name: 1-[2-(pyridin-2-yl)piperidin-1-ylsulfonyl]azepane
• Synonyms: 1-{[2-(2-pyridinyl)-1-piperidinyl]sulfonyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8354855
• LogD (pH = 7.4): 1.8487581
• Log P: 1.8489301
• Molar Refractivity: 86.9922 cm^3
• Polarizability: 35.065674 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.97
• LOG S: -1.09
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1