1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase ID: 485869
• Molecular Formular: C19H23N5O2S2
• Molecular Mass: 417.54822
• Monoisotopic Mass: 417.129317
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1cccc2c1nsn2)CCc1ccccn1
• InChI: InChI=1S/C19H23N5O2S2/c1-23(13-10-15-6-2-3-11-20-15)16-7-5-12-24(14-16)28(25,26)18-9-4-8-17-19(18)22-27-21-17/h2-4,6,8-9,11,16H,5,7,10,12-14H2,1H3
• InChIKey: OGVCHZVRNZBDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• Synonyms: 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.22472261
• LogD (pH = 7.4): 1.9556743
• Log P: 2.479752
• Molar Refractivity: 110.3549 cm^3
• Polarizability: 44.23876 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.1
• LOG S: -1.26
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5