N-(3,4-dimethoxyphenyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 683902
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1(Cc2cc(c(cc2)OC)COC)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H32N2O4/c1-26-16-18-12-17(7-9-21(18)27-2)14-25-11-5-6-20(15-25)24-19-8-10-22(28-3)23(13-19)29-4/h7-10,12-13,20,24H,5-6,11,14-16H2,1-4H3
• InChIKey: UFIZDZNDIBTEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine
• Synonyms: N-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3181245
• LogD (pH = 7.4): 2.0887535
• Log P: 3.0574691
• Molar Refractivity: 117.0514 cm^3
• Polarizability: 44.828915 Å^3
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.66
• LOG S: -3.71
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 5