4-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 522475
• Molecular Formular: C26H28FN3O3
• Molecular Mass: 449.5172232
• Monoisotopic Mass: 449.21146999
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H28FN3O3/c1-32-24-10-7-20(25(27)16-24)18-30-14-11-23(12-15-30)33-22-8-5-19(6-9-22)26(31)29-17-21-4-2-3-13-28-21/h2-10,13,16,23H,11-12,14-15,17-18H2,1H3,(H,29,31)
• InChIKey: SXUZSDAEFSAPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-({1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 4-{[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3821728
• LogD (pH = 7.4): 2.9530063
• Log P: 3.2144735
• Molar Refractivity: 125.1731 cm^3
• Polarizability: 47.981506 Å^3
• Polar Surface Area: 63.69 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: 3.58
• LOG S: -5.33
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7