4-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]piperidine-1-sulfonamide

• ChemBase ID: 487075
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: S(=O)(=O)(N1CCC(CC1)C)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H31N3O2S/c1-17-9-14-22(15-10-17)25(23,24)20-19-8-5-12-21(16-19)13-11-18-6-3-2-4-7-18/h2-4,6-7,17,19-20H,5,8-16H2,1H3
• InChIKey: RSZSUNWNOKTPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]piperidine-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]piperidine-1-sulfonamide
• Synonyms: 4-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.750227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20727299
• LogD (pH = 7.4): 1.561602
• Log P: 2.314453
• Molar Refractivity: 102.8202 cm^3
• Polarizability: 41.09548 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.15
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4