1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 865662
• Molecular Formular: C16H21NO5S
• Molecular Mass: 339.40664
• Monoisotopic Mass: 339.11404378
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2CC(O)(CO)CCC2)CC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)C1(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H21NO5S/c18-12-15(20)7-4-10-17(11-15)14(19)16(8-9-16)23(21,22)13-5-2-1-3-6-13/h1-3,5-6,18,20H,4,7-12H2
• InChIKey: FMPVRQCUACUALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09135575
• LogD (pH = 7.4): 0.09135545
• Log P: 0.09135575
• Molar Refractivity: 84.4492 cm^3
• Polarizability: 33.941784 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.04
• LOG S: -0.79
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4