2-[methyl(pyridin-4-ylmethyl)amino]-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase ID: 629459
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)CN(Cc1ccncc1)C
• Canonical SMILES: O=C(CN(Cc1ccncc1)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-25(16-20-9-12-23-13-10-20)18-22(27)24-21-8-5-14-26(17-21)15-11-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,21H,5,8,11,14-18H2,1H3,(H,24,27)
• InChIKey: XQKJPOVGYSMIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-4-ylmethyl)amino]-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-[methyl(pyridin-4-ylmethyl)amino]-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• Synonyms: N~2~-methyl-N~1~-[1-(2-phenylethyl)-3-piperidinyl]-N~2~-(4-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.478758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8046949
• LogD (pH = 7.4): 0.9609093
• Log P: 2.0890303
• Molar Refractivity: 109.8452 cm^3
• Polarizability: 42.752865 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -2.03
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8