1-{3-[3-(methanesulfonylmethyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 669151
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H23N3O4S/c1-25(23,24)12-13-5-4-9-19(11-13)16(21)8-10-20-15-7-3-2-6-14(15)18-17(20)22/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,18,22)
• InChIKey: ZXFILLAJYWTVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(methanesulfonylmethyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[3-(methanesulfonylmethyl)piperidin-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(3-{3-[(methylsulfonyl)methyl]piperidin-1-yl}-3-oxopropyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2641742
• LogD (pH = 7.4): -0.26417536
• Log P: -0.26417407
• Molar Refractivity: 96.1425 cm^3
• Polarizability: 36.892803 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -3.23
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 5