3-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}sulfonyl)pyridine

• ChemBase ID: 689588
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: S(=O)(=O)(N1C(CCN2CCCC2)CCCC1)c1cnccc1
• Canonical SMILES: O=S(=O)(N1CCCCC1CCN1CCCC1)c1cccnc1
• InChI: InChI=1S/C16H25N3O2S/c20-22(21,16-7-5-9-17-14-16)19-12-2-1-6-15(19)8-13-18-10-3-4-11-18/h5,7,9,14-15H,1-4,6,8,10-13H2
• InChIKey: DRCFIGIPSNFUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}sulfonyl)pyridine
• IUPAC Traditional name: 3-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-ylsulfonyl}pyridine
• Synonyms: 3-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}sulfonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8069935
• LogD (pH = 7.4): -0.09555497
• Log P: 1.2034912
• Molar Refractivity: 88.0901 cm^3
• Polarizability: 35.03418 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -2.38
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4