3-({4-[1-(butane-1-sulfonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 545020
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: S(=O)(=O)(N1CC(C2CCN(Cc3cnccc3)CC2)CC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H31N3O2S/c1-2-3-13-25(23,24)22-12-8-19(16-22)18-6-10-21(11-7-18)15-17-5-4-9-20-14-17/h4-5,9,14,18-19H,2-3,6-8,10-13,15-16H2,1H3
• InChIKey: AGZWCAPSYPSQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[1-(butane-1-sulfonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[1-(butane-1-sulfonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({4-[1-(butylsulfonyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3218796
• LogD (pH = 7.4): 0.4071506
• Log P: 1.6404533
• Molar Refractivity: 102.0005 cm^3
• Polarizability: 40.585445 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -2.91
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4