3-[(4-methoxypiperidin-1-yl)sulfonyl]-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase ID: 716017
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)OC)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCCN1
• InChI: InChI=1S/C18H27N3O4S/c1-25-16-7-10-21(11-8-16)26(23,24)17-6-2-4-14(12-17)18(22)20-13-15-5-3-9-19-15/h2,4,6,12,15-16,19H,3,5,7-11,13H2,1H3,(H,20,22)/t15-/m0/s1
• InChIKey: CSFKANUNFVSHJJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxypiperidin-1-yl)sulfonyl]-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC Traditional name: 3-(4-methoxypiperidin-1-ylsulfonyl)-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• Synonyms: 3-[(4-methoxypiperidin-1-yl)sulfonyl]-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0722203
• LogD (pH = 7.4): -2.7365785
• Log P: 0.16329229
• Molar Refractivity: 100.3955 cm^3
• Polarizability: 39.490406 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.66
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5