1-(1-benzothiophene-2-sulfonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 418436
• Molecular Formular: C21H25N3O2S2
• Molecular Mass: 415.5721
• Monoisotopic Mass: 415.13881906
• SMILES: S(=O)(=O)(c1sc2c(c1)cccc2)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)c1cc2c(s1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O2S2/c1-2-23(15-17-9-11-22-12-10-17)19-7-5-13-24(16-19)28(25,26)21-14-18-6-3-4-8-20(18)27-21/h3-4,6,8-12,14,19H,2,5,7,13,15-16H2,1H3
• InChIKey: MZKPYBSKHRCOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophene-2-sulfonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1-benzothiophene-2-sulfonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: 1-(1-benzothien-2-ylsulfonyl)-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1760789
• LogD (pH = 7.4): 2.898536
• Log P: 3.4164672
• Molar Refractivity: 112.9439 cm^3
• Polarizability: 46.022186 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.26
• LOG S: -1.39
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4