3-[2-(methoxymethyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 680699
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(COC)CCCC2)ccc1)N
• Canonical SMILES: COCC1CCCCN1C(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C14H20N2O4S/c1-20-10-12-6-2-3-8-16(12)14(17)11-5-4-7-13(9-11)21(15,18)19/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H2,15,18,19)
• InChIKey: WOEVVRHUJCVPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methoxymethyl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-[2-(methoxymethyl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 3-{[2-(methoxymethyl)piperidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.933337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7404124
• LogD (pH = 7.4): 0.7393017
• Log P: 0.7404267
• Molar Refractivity: 79.9434 cm^3
• Polarizability: 31.348383 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.46
• LOG S: -2.4
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4