2-[2-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 557537
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: N1(Cc2c(OCCO)cccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H30N2O4/c1-26-21-10-9-18(14-22(21)27-2)23-19-7-5-11-24(16-19)15-17-6-3-4-8-20(17)28-13-12-25/h3-4,6,8-10,14,19,23,25H,5,7,11-13,15-16H2,1-2H3
• InChIKey: QAAQCZFRSCSATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)phenoxy]ethanol
• Synonyms: 2-[2-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}methyl)phenoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102153
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.23077393
• LogD (pH = 7.4): 1.5410142
• Log P: 2.4915903
• Molar Refractivity: 111.7766 cm^3
• Polarizability: 42.92067 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.01
• LOG S: -2.81
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 7