1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase ID: 568501
• Molecular Formular: C23H30N4O2S
• Molecular Mass: 426.5749
• Monoisotopic Mass: 426.20894722
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ccc3c(c2)nsn3)C)ccc1OC
• InChI: InChI=1S/C23H30N4O2S/c1-26(12-10-17-7-9-22(28-2)23(14-17)29-3)19-5-4-11-27(16-19)15-18-6-8-20-21(13-18)25-30-24-20/h6-9,13-14,19H,4-5,10-12,15-16H2,1-3H3
• InChIKey: FXVIYYJFVAAEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• Synonyms: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7709695
• LogD (pH = 7.4): 2.083183
• Log P: 4.2402725
• Molar Refractivity: 122.6074 cm^3
• Polarizability: 48.24513 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.46
• LOG S: -2.31
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6