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

• ChemBase ID: 457891
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: C(=O)(NC1CCN(CC1)CCC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H36N4O2/c1-2-15-29-16-10-22(11-17-29)28-26(31)21-6-8-24(9-7-21)32-25-12-18-30(19-13-25)20-23-5-3-4-14-27-23/h3-9,14,22,25H,2,10-13,15-20H2,1H3,(H,28,31)
• InChIKey: RXGSHNDSNGRITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155622
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5134666
• LogD (pH = 7.4): 0.47809905
• Log P: 2.411106
• Molar Refractivity: 128.6046 cm^3
• Polarizability: 49.91216 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: 2.53
• LOG S: -4.12
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6