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

• ChemBase ID: 382185
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(Cc3c(OCC)cccc3)CC2)cc1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C27H31N3O3/c1-2-32-26-9-4-3-7-22(26)20-30-17-14-25(15-18-30)33-24-12-10-21(11-13-24)27(31)29-19-23-8-5-6-16-28-23/h3-13,16,25H,2,14-15,17-20H2,1H3,(H,29,31)
• InChIKey: UOSBKQGYONISLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9986247
• LogD (pH = 7.4): 2.7731993
• Log P: 3.4285793
• Molar Refractivity: 129.7053 cm^3
• Polarizability: 50.17166 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -5.5
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7