2-[(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide

• ChemBase ID: 748290
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(NCC(=O)N)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: NC(=O)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c21-19(25)13-23-20(26)15-4-6-17(7-5-15)27-18-8-11-24(12-9-18)14-16-3-1-2-10-22-16/h1-7,10,18H,8-9,11-14H2,(H2,21,25)(H,23,26)
• InChIKey: HANWRMIIVAQTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide
• IUPAC Traditional name: 2-[(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.27555 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.789189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4861853
• LogD (pH = 7.4): -0.021142479
• Log P: 0.17601031
• Molar Refractivity: 101.7877 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -2.07