N-ethyl-1-(4-ethylbenzenesulfonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 821007
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: S(=O)(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)c1ccc(cc1)CC
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)c1ccc(cc1)CC)Cc1ccncc1
• InChI: InChI=1S/C21H29N3O2S/c1-3-18-7-9-21(10-8-18)27(25,26)24-15-5-6-20(17-24)23(4-2)16-19-11-13-22-14-12-19/h7-14,20H,3-6,15-17H2,1-2H3
• InChIKey: NSDGATVCNOGXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-(4-ethylbenzenesulfonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-ethyl-1-(4-ethylbenzenesulfonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: N-ethyl-1-[(4-ethylphenyl)sulfonyl]-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0920299
• LogD (pH = 7.4): 2.8144917
• Log P: 3.3324366
• Molar Refractivity: 110.0861 cm^3
• Polarizability: 43.42644 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.18
• LOG S: -0.85
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4