1-(cyclohexylmethyl)-N-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-amine

• ChemBase ID: 711956
• Molecular Formular: C22H36N2O3
• Molecular Mass: 376.53284
• Monoisotopic Mass: 376.27259302
• SMILES: c1(c(c(CNC2CN(CC3CCCCC3)CCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(CNC2CCCN(C2)CC2CCCCC2)ccc(c1OC)OC
• InChI: InChI=1S/C22H36N2O3/c1-25-20-12-11-18(21(26-2)22(20)27-3)14-23-19-10-7-13-24(16-19)15-17-8-5-4-6-9-17/h11-12,17,19,23H,4-10,13-16H2,1-3H3
• InChIKey: ZPKQXAWTYWXGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.057230502
• LogD (pH = 7.4): 1.4806683
• Log P: 3.6570733
• Molar Refractivity: 109.6709 cm^3
• Polarizability: 43.419937 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.28
• LOG S: -3.08
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5