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

• ChemBase ID: 511832
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(=O)C)CCC(N2CCC(CC2)Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H32N4O3/c1-19(30)28-14-9-22(10-15-28)29-16-11-24(12-17-29)32-23-7-5-20(6-8-23)25(31)27-18-21-4-2-3-13-26-21/h2-8,13,22,24H,9-12,14-18H2,1H3,(H,27,31)
• InChIKey: PRZAVCRZURZZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-{[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 4-[(1'-acetyl-1,4'-bipiperidin-4-yl)oxy]-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4017506
• LogD (pH = 7.4): -0.7431818
• Log P: 0.7586701
• Molar Refractivity: 123.6032 cm^3
• Polarizability: 47.747753 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -3.96
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6