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

• ChemBase ID: 782727
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)CN(Cc1cnccc1)C
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-25(16-20-9-5-12-23-15-20)18-22(27)24-21-10-6-13-26(17-21)14-11-19-7-3-2-4-8-19/h2-5,7-9,12,15,21H,6,10-11,13-14,16-18H2,1H3,(H,24,27)
• InChIKey: FXRULPVOTGDFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.48057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6930565
• LogD (pH = 7.4): 0.97472775
• Log P: 2.0890303
• Molar Refractivity: 109.8452 cm^3
• Polarizability: 42.753124 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