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

• ChemBase ID: 726327
• Molecular Formular: C21H25ClN2O4
• Molecular Mass: 404.8872
• Monoisotopic Mass: 404.15028497
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: COc1cc(Cl)cc(c1OC)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25ClN2O4/c1-25-20-9-15(22)8-14(21(20)26-2)11-24-7-3-4-17(12-24)23-16-5-6-18-19(10-16)28-13-27-18/h5-6,8-10,17,23H,3-4,7,11-13H2,1-2H3
• InChIKey: GPLXNCGJXNPMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7531102
• LogD (pH = 7.4): 3.30592
• Log P: 3.5666418
• Molar Refractivity: 109.5928 cm^3
• Polarizability: 42.28698 Å^3
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.32
• LOG S: -3.77
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 4