2-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-4-methoxyphenol

• ChemBase ID: 865135
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(CN2CC(Nc3cc(c(cc3)C)C)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)Nc1ccc(c(c1)C)C)O
• InChI: InChI=1S/C21H28N2O2/c1-15-6-7-18(11-16(15)2)22-19-5-4-10-23(14-19)13-17-12-20(25-3)8-9-21(17)24/h6-9,11-12,19,22,24H,4-5,10,13-14H2,1-3H3
• InChIKey: CXRIZTACARDEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-4-methoxyphenol
• IUPAC Traditional name: 2-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-4-methoxyphenol
• Synonyms: 2-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}methyl)-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.597715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.96608984
• LogD (pH = 7.4): 2.4856777
• Log P: 3.50123
• Molar Refractivity: 104.6212 cm^3
• Polarizability: 39.57012 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.51
• LOG S: -3.99
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4