3-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]phenol

• ChemBase ID: 761517
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cccc(c2)O)C)ccc1OC
• InChI: InChI=1S/C23H32N2O3/c1-24(13-11-18-9-10-22(27-2)23(15-18)28-3)20-7-5-12-25(17-20)16-19-6-4-8-21(26)14-19/h4,6,8-10,14-15,20,26H,5,7,11-13,16-17H2,1-3H3
• InChIKey: BFUZEMULTLTKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2234532
• LogD (pH = 7.4): 1.6251346
• Log P: 2.9919074
• Molar Refractivity: 114.1059 cm^3
• Polarizability: 44.3909 Å^3
• Polar Surface Area: 45.17 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: 3.95
• LOG S: -2.55
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6