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

• ChemBase ID: 520170
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n1(c(ncc1)C)CCCNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCCn1ccnc1C
• InChI: InChI=1S/C25H31N5O2/c1-20-26-14-18-30(20)15-4-13-28-25(31)21-6-8-23(9-7-21)32-24-10-16-29(17-11-24)19-22-5-2-3-12-27-22/h2-3,5-9,12,14,18,24H,4,10-11,13,15-17,19H2,1H3,(H,28,31)
• InChIKey: YYIXAKKFQQDHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[3-(2-methylimidazol-1-yl)propyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0635395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0804087
• LogD (pH = 7.4): 1.1526982
• Log P: 1.594921
• Molar Refractivity: 125.1275 cm^3
• Polarizability: 48.072113 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -5.4
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9