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

• ChemBase ID: 411654
• Molecular Formular: C24H33FN2O2
• Molecular Mass: 400.5294232
• Monoisotopic Mass: 400.25260653
• SMILES: c1(CN(CC2CN(CCc3cc(F)ccc3)CCC2)CC)c(ccc(c1)OC)O
• Canonical SMILES: CCN(Cc1cc(OC)ccc1O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H33FN2O2/c1-3-26(18-21-15-23(29-2)9-10-24(21)28)16-20-7-5-12-27(17-20)13-11-19-6-4-8-22(25)14-19/h4,6,8-10,14-15,20,28H,3,5,7,11-13,16-18H2,1-2H3
• InChIKey: BUFVIFVPLNFVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9013148
• LogD (pH = 7.4): 1.7251635
• Log P: 3.25724
• Molar Refractivity: 117.5477 cm^3
• Polarizability: 45.194866 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.63
• LOG S: -3.2
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7