4-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[(3S)-piperidin-3-yl]benzamide

• ChemBase ID: 535620
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1ccc(C(=O)N[C@@H]2CNCCC2)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)N[C@H]1CCCNC1
• InChI: InChI=1S/C16H23N3O4S/c20-14-7-9-19(11-14)24(22,23)15-5-3-12(4-6-15)16(21)18-13-2-1-8-17-10-13/h3-6,13-14,17,20H,1-2,7-11H2,(H,18,21)/t13-,14+/m0/s1
• InChIKey: BNDSSPWHPJAIBQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[(3S)-piperidin-3-yl]benzamide
• IUPAC Traditional name: 4-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-[(3S)-piperidin-3-yl]benzamide
• Synonyms: 4-{[(3R)-3-hydroxy-1-pyrrolidinyl]sulfonyl}-N-[(3S)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.995336
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7154763
• LogD (pH = 7.4): -2.6352928
• Log P: -0.53979397
• Molar Refractivity: 90.7789 cm^3
• Polarizability: 35.75547 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.31
• LOG S: -2.82
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3