4-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 453170
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(C/C(=C/c3occc3)/C)CC2)cc1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H29N3O3/c1-20(17-25-6-4-16-31-25)19-29-14-11-24(12-15-29)32-23-9-7-21(8-10-23)26(30)28-18-22-5-2-3-13-27-22/h2-10,13,16-17,24H,11-12,14-15,18-19H2,1H3,(H,28,30)/b20-17+
• InChIKey: KYJAYICMWWPOQE-LVZFUZTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-({1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 4-({1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8450957
• LogD (pH = 7.4): 2.5943081
• Log P: 3.1429663
• Molar Refractivity: 125.485 cm^3
• Polarizability: 48.035637 Å^3
• Polar Surface Area: 67.6 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: 3.54
• LOG S: -5.8
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8