[(2S)-1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 734033
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3[C@H](CO)CCC3)cccc2)CC1)C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H26N2O5S/c1-26(23,24)19-11-8-15(9-12-19)25-17-7-3-2-6-16(17)18(22)20-10-4-5-14(20)13-21/h2-3,6-7,14-15,21H,4-5,8-13H2,1H3/t14-/m0/s1
• InChIKey: JCUHLJCNLWRPAF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}pyrrolidin-2-yl]methanol
• Synonyms: [(2S)-1-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36223128
• LogD (pH = 7.4): -0.36223122
• Log P: -0.36223122
• Molar Refractivity: 98.2198 cm^3
• Polarizability: 38.640934 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.28
• LOG S: -3.32
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4