1-(cyclopropylmethyl)-3-{[4-(ethanesulfonyl)piperazin-1-yl]methyl}-3-hydroxypiperidin-2-one

• ChemBase ID: 463413
• Molecular Formular: C16H29N3O4S
• Molecular Mass: 359.48416
• Monoisotopic Mass: 359.18787742
• SMILES: S(=O)(=O)(N1CCN(CC2(C(=O)N(CC3CC3)CCC2)O)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)CC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C16H29N3O4S/c1-2-24(22,23)19-10-8-17(9-11-19)13-16(21)6-3-7-18(15(16)20)12-14-4-5-14/h14,21H,2-13H2,1H3
• InChIKey: HEUHAHVOPLDACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-{[4-(ethanesulfonyl)piperazin-1-yl]methyl}-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-{[4-(ethanesulfonyl)piperazin-1-yl]methyl}-3-hydroxypiperidin-2-one
• Synonyms: 1-(cyclopropylmethyl)-3-{[4-(ethylsulfonyl)piperazin-1-yl]methyl}-3-hydroxypiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1157973
• LogD (pH = 7.4): -0.91993046
• Log P: -0.82920086
• Molar Refractivity: 91.9683 cm^3
• Polarizability: 36.74794 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.2
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5