3-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]sulfonyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 849327
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)(CO)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: OCC1(C)CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C18H27N3O4S/c1-18(13-22)6-9-21(10-7-18)26(24,25)16-4-2-3-14(11-16)17(23)20-15-5-8-19-12-15/h2-4,11,15,19,22H,5-10,12-13H2,1H3,(H,20,23)
• InChIKey: VPCSRJMPBQBEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]sulfonyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-[4-(hydroxymethyl)-4-methylpiperidin-1-ylsulfonyl]-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-{[4-(hydroxymethyl)-4-methylpiperidin-1-yl]sulfonyl}-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05564
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3914404
• LogD (pH = 7.4): -2.970122
• Log P: -0.15859528
• Molar Refractivity: 100.2158 cm^3
• Polarizability: 39.42001 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.67
• LOG S: -2.55
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4