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

• ChemBase ID: 436741
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: N1(CC(CNC(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CCC1)C(C)C
• Canonical SMILES: CC(N1CCCC(C1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C27H38N4O2/c1-21(2)31-15-5-6-22(19-31)18-29-27(32)23-8-10-25(11-9-23)33-26-12-16-30(17-13-26)20-24-7-3-4-14-28-24/h3-4,7-11,14,21-22,26H,5-6,12-13,15-20H2,1-2H3,(H,29,32)
• InChIKey: MGXMZSDQJMTYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-isopropylpiperidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-isopropyl-3-piperidinyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2313037
• LogD (pH = 7.4): 0.54515165
• Log P: 2.8073163
• Molar Refractivity: 133.2186 cm^3
• Polarizability: 51.755943 Å^3
• Polar Surface Area: 57.7 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: 2.93
• LOG S: -4.5
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7