N-(2H-1,3-benzodioxol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-amine

• ChemBase ID: 612319
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: c1(c(c(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N2O5/c1-25-19-8-6-15(21(26-2)22(19)27-3)12-24-10-4-5-17(13-24)23-16-7-9-18-20(11-16)29-14-28-18/h6-9,11,17,23H,4-5,10,12-14H2,1-3H3
• InChIKey: KLWZSVBVKAOHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-(2,3,4-trimethoxybenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.58429223
• LogD (pH = 7.4): 2.3009708
• Log P: 2.8049257
• Molar Refractivity: 111.2512 cm^3
• Polarizability: 42.93414 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.17
• LOG S: -2.93
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4