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

• ChemBase ID: 537309
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: n1cn(cc1)CCCNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCCn1cncc1
• InChI: InChI=1S/C24H29N5O2/c30-24(27-12-3-14-29-17-13-25-19-29)20-5-7-22(8-6-20)31-23-9-15-28(16-10-23)18-21-4-1-2-11-26-21/h1-2,4-8,11,13,17,19,23H,3,9-10,12,14-16,18H2,(H,27,30)
• InChIKey: JANVCICLMPKGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[3-(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): -0.7234301
• LogD (pH = 7.4): 1.2059419
• Log P: 1.4718562
• Molar Refractivity: 120.6868 cm^3
• Polarizability: 46.30794 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: 1.67
• LOG S: -4.76
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9