N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-methylpiperidine-1-sulfonamide

• ChemBase ID: 696262
• Molecular Formular: C19H31N3O3S
• Molecular Mass: 381.53274
• Monoisotopic Mass: 381.20861287
• SMILES: S(=O)(=O)(N1CCC(CC1)C)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NS(=O)(=O)N1CCC(CC1)C
• InChI: InChI=1S/C19H31N3O3S/c1-16-8-11-22(12-9-16)26(23,24)20-18-6-4-10-21(15-18)14-17-5-3-7-19(13-17)25-2/h3,5,7,13,16,18,20H,4,6,8-12,14-15H2,1-2H3
• InChIKey: SLLIDCKLGJLIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-methylpiperidine-1-sulfonamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-methylpiperidine-1-sulfonamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-4-methyl-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.744877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.050415013
• LogD (pH = 7.4): 1.5542455
• Log P: 1.8681204
• Molar Refractivity: 104.5284 cm^3
• Polarizability: 41.848194 Å^3
• Polar Surface Area: 61.88 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: 2.13
• LOG S: -2.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4