3-{[1-(pent-4-enoyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 658945
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)CCC=C)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H27N3O3/c1-2-3-10-22(27)26-14-11-20(12-15-26)29-21-9-6-7-18(16-21)23(28)25-17-19-8-4-5-13-24-19/h2,4-9,13,16,20H,1,3,10-12,14-15,17H2,(H,25,28)
• InChIKey: FVZWHPVCCQHCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(pent-4-enoyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(pent-4-enoyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-{[1-(4-pentenoyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9995791
• LogD (pH = 7.4): 2.0173178
• Log P: 2.017549
• Molar Refractivity: 112.0251 cm^3
• Polarizability: 43.024128 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -5.09
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8