{3-[(4-fluorophenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 350370
• Molecular Formular: C23H30FNO4
• Molecular Mass: 403.4870032
• Monoisotopic Mass: 403.21588667
• SMILES: c1(c(c(CN2CC(Cc3ccc(F)cc3)(CO)CCC2)ccc1OC)OC)OC
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1OC)OC)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H30FNO4/c1-27-20-10-7-18(21(28-2)22(20)29-3)14-25-12-4-11-23(15-25,16-26)13-17-5-8-19(24)9-6-17/h5-10,26H,4,11-16H2,1-3H3
• InChIKey: WZHHYVUZZVLARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl}methanol
• Synonyms: [3-(4-fluorobenzyl)-1-(2,3,4-trimethoxybenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0682755
• LogD (pH = 7.4): 2.8243585
• Log P: 3.475272
• Molar Refractivity: 111.6891 cm^3
• Polarizability: 43.20771 Å^3
• Polar Surface Area: 51.16 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: 3.08
• LOG S: -3.01
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5