N-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)acetamide

• ChemBase ID: 503271
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)CNC(=O)C)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H25N3O2/c1-14(21)18-11-17(22)20-10-6-9-16(13-20)19(2)12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,18,21)
• InChIKey: QIYMSHLGDJTBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)acetamide
• IUPAC Traditional name: N-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)acetamide
• Synonyms: N-(2-{3-[benzyl(methyl)amino]-1-piperidinyl}-2-oxoethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.297433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.534204
• LogD (pH = 7.4): -0.84205085
• Log P: 0.52046275
• Molar Refractivity: 86.9057 cm^3
• Polarizability: 33.796288 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -0.47
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5