3-(piperidin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide

• ChemBase ID: 572552
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H27N3O3S/c22-18(20-9-12-25(23,24)21-10-1-2-11-21)16-6-3-5-15(13-16)17-7-4-8-19-14-17/h3,5-6,13,17,19H,1-2,4,7-12,14H2,(H,20,22)
• InChIKey: DTJBQYFGTAFDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• IUPAC Traditional name: 3-(piperidin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• Synonyms: 3-piperidin-3-yl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6870062
• LogD (pH = 7.4): -1.9448258
• Log P: 0.5291452
• Molar Refractivity: 98.9332 cm^3
• Polarizability: 38.734013 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.19
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5