1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-3-amine

• ChemBase ID: 715708
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CC(CC3)N)ccc2)CC1)C
• Canonical SMILES: NC1CCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-25(22,23)20-9-6-15(7-10-20)24-16-4-2-3-13(11-16)17(21)19-8-5-14(18)12-19/h2-4,11,14-15H,5-10,12,18H2,1H3
• InChIKey: ZFWWKSCHQYBIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-3-amine
• Synonyms: 1-(3-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzoyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9614377
• LogD (pH = 7.4): -2.9309516
• Log P: -0.9864757
• Molar Refractivity: 95.2327 cm^3
• Polarizability: 37.679054 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.11
• LOG S: -3.28
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3