N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 860702
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: C(=O)(N(CCc1c[nH]nc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CCc1c[nH]nc1
• InChI: InChI=1S/C24H29N5O2/c1-28(13-9-19-16-26-27-17-19)24(30)20-5-7-22(8-6-20)31-23-10-14-29(15-11-23)18-21-4-2-3-12-25-21/h2-8,12,16-17,23H,9-11,13-15,18H2,1H3,(H,26,27)
• InChIKey: AKACNBGOUIXFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3839892
• LogD (pH = 7.4): 1.8489462
• Log P: 2.045964
• Molar Refractivity: 121.8326 cm^3
• Polarizability: 46.300415 Å^3
• Polar Surface Area: 74.35 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: 1.14
• LOG S: -4.27
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 8