(2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase ID: 660856
• Molecular Formular: C22H27FN4S
• Molecular Mass: 398.5399832
• Monoisotopic Mass: 398.1940461
• SMILES: c12c(nsn1)ccc(c2)CN(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H27FN4S/c1-26(16-18-6-7-21-22(14-18)25-28-24-21)15-17-8-11-27(12-9-17)13-10-19-4-2-3-5-20(19)23/h2-7,14,17H,8-13,15-16H2,1H3
• InChIKey: AKLAENUTRGWBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7772769
• LogD (pH = 7.4): 1.1514852
• Log P: 4.7015147
• Molar Refractivity: 114.9362 cm^3
• Polarizability: 44.699368 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.56
• LOG S: -3.27
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7