methyl 3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}benzoate

• ChemBase ID: 838478
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(c1cc(CN2CCC(CC2)c2ccncc2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H22N2O2/c1-23-19(22)18-4-2-3-15(13-18)14-21-11-7-17(8-12-21)16-5-9-20-10-6-16/h2-6,9-10,13,17H,7-8,11-12,14H2,1H3
• InChIKey: AVVKKOYGQKHYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}benzoate
• Synonyms: methyl 3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.044009607
• LogD (pH = 7.4): 1.9253843
• Log P: 2.9716363
• Molar Refractivity: 91.2547 cm^3
• Polarizability: 35.21121 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -1.14
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5