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

• ChemBase ID: 496522
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c12c(CN3CC(N(CCc4cc(c(cc4)OC)OC)C)CCC3)cccc1non2
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cccc3c2non3)C)ccc1OC
• InChI: InChI=1S/C23H30N4O3/c1-26(13-11-17-9-10-21(28-2)22(14-17)29-3)19-7-5-12-27(16-19)15-18-6-4-8-20-23(18)25-30-24-20/h4,6,8-10,14,19H,5,7,11-13,15-16H2,1-3H3
• InChIKey: GKNPARBTCOSPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.24615043
• LogD (pH = 7.4): 1.2129232
• Log P: 3.446666
• Molar Refractivity: 118.2018 cm^3
• Polarizability: 46.423615 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.24
• LOG S: -1.49
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6