5-({1-[(4-methoxypiperidin-1-yl)sulfonyl]pyrrolidin-3-yl}methyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 625183
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N1CC(Cc2c[nH]c(=O)cc2)CC1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CCC(C1)Cc1ccc(=O)[nH]c1
• InChI: InChI=1S/C16H25N3O4S/c1-23-15-5-8-18(9-6-15)24(21,22)19-7-4-14(12-19)10-13-2-3-16(20)17-11-13/h2-3,11,14-15H,4-10,12H2,1H3,(H,17,20)
• InChIKey: NOUBZCSHVCZPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1-[(4-methoxypiperidin-1-yl)sulfonyl]pyrrolidin-3-yl}methyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{[1-(4-methoxypiperidin-1-ylsulfonyl)pyrrolidin-3-yl]methyl}-1H-pyridin-2-one
• Synonyms: 5-({1-[(4-methoxy-1-piperidinyl)sulfonyl]-3-pyrrolidinyl}methyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0127157
• LogD (pH = 7.4): -1.0127367
• Log P: -1.0127146
• Molar Refractivity: 92.8406 cm^3
• Polarizability: 36.322575 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.68
• LOG S: -1.67
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3