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

• ChemBase ID: 844580
• Molecular Formular: C22H27FN4S
• Molecular Mass: 398.5399832
• Monoisotopic Mass: 398.1940461
• SMILES: c12c(nsn1)ccc(c2)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4S/c1-26(14-18-6-9-21-22(13-18)25-28-24-21)15-19-3-2-11-27(16-19)12-10-17-4-7-20(23)8-5-17/h4-9,13,19H,2-3,10-12,14-16H2,1H3
• InChIKey: HPBCDPQIHSHKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.75215983
• LogD (pH = 7.4): 1.9436713
• Log P: 4.7430716
• Molar Refractivity: 114.8374 cm^3
• Polarizability: 44.697594 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: -3.45
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7