N-(1-cycloheptylpiperidin-3-yl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase ID: 553410
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(CC(NC(=O)CN(Cc2cnccc2)C)CCC1)C1CCCCCC1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H34N4O/c1-24(15-18-8-6-12-22-14-18)17-21(26)23-19-9-7-13-25(16-19)20-10-4-2-3-5-11-20/h6,8,12,14,19-20H,2-5,7,9-11,13,15-17H2,1H3,(H,23,26)
• InChIKey: PYCZTHYWSOTYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
• Synonyms: N~1~-(1-cycloheptyl-3-piperidinyl)-N~2~-methyl-N~2~-(3-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.004151
• LogD (pH = 7.4): 0.16999479
• Log P: 2.3197353
• Molar Refractivity: 106.0928 cm^3
• Polarizability: 41.703255 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -1.92
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6