N-(2H-1,3-benzodioxol-5-yl)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-amine

• ChemBase ID: 445090
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1cccc2c1[nH]c(c2C)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O2/c1-15-5-3-7-19-16(2)20(25-23(15)19)13-26-10-4-6-18(12-26)24-17-8-9-21-22(11-17)28-14-27-21/h3,5,7-9,11,18,24-25H,4,6,10,12-14H2,1-2H3
• InChIKey: OBAZXHDGOOHLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.091936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3089868
• LogD (pH = 7.4): 3.0191514
• Log P: 4.3235455
• Molar Refractivity: 112.908 cm^3
• Polarizability: 44.130543 Å^3
• Polar Surface Area: 49.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.81
• LOG S: -4.54
• Polar Surface Area: 49.52 Å^2
• Rotatable Bonds: 4