N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 478641
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O3/c1-29-20-10-4-5-11-21(20)30-16-23(28)24-13-17-7-6-12-27(14-17)15-22-25-18-8-2-3-9-19(18)26-22/h2-5,8-11,17H,6-7,12-16H2,1H3,(H,24,28)(H,25,26)
• InChIKey: GAPCUMVKCCCBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-{[1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl]methyl}-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34748122
• LogD (pH = 7.4): 1.9006989
• Log P: 2.1654813
• Molar Refractivity: 114.8083 cm^3
• Polarizability: 46.016148 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.45
• LOG S: -3.16
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7