N-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-3-amine

• ChemBase ID: 353217
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(cn(c2c1cccc2)CC)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCn1cc(c2c1cccc2)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O2/c1-2-26-14-17(20-7-3-4-8-21(20)26)13-25-11-5-6-19(15-25)24-18-9-10-22-23(12-18)28-16-27-22/h3-4,7-10,12,14,19,24H,2,5-6,11,13,15-16H2,1H3
• InChIKey: WIYVCQVWTKQSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethylindol-3-yl)methyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[(1-ethyl-1H-indol-3-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6760283
• LogD (pH = 7.4): 2.1779063
• Log P: 3.9571855
• Molar Refractivity: 112.5934 cm^3
• Polarizability: 44.206333 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.86
• LOG S: -4.55
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4