3-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}sulfonyl)pyridine

• ChemBase ID: 541624
• Molecular Formular: C20H30N4O3S
• Molecular Mass: 406.5422
• Monoisotopic Mass: 406.20386184
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C20H30N4O3S/c25-20(22-10-1-2-11-22)17-5-4-12-23(16-17)18-7-13-24(14-8-18)28(26,27)19-6-3-9-21-15-19/h3,6,9,15,17-18H,1-2,4-5,7-8,10-14,16H2
• InChIKey: HYLGUISYNLKTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}sulfonyl)pyridine
• IUPAC Traditional name: 3-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-ylsulfonyl}pyridine
• Synonyms: 1'-(pyridin-3-ylsulfonyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9832525
• LogD (pH = 7.4): -1.3117793
• Log P: 0.11098751
• Molar Refractivity: 108.688 cm^3
• Polarizability: 42.9016 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -3.44
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3