2-(methylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 527581
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N(C(=O)CNC)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CNCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H32N4O/c1-19-6-3-4-8-22(19)18-26-12-9-20(10-13-26)16-27(23(28)15-24-2)17-21-7-5-11-25-14-21/h3-8,11,14,20,24H,9-10,12-13,15-18H2,1-2H3
• InChIKey: DZNOVZPKQKSMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-(methylamino)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: N~2~-methyl-N~1~-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N~1~-(pyridin-3-ylmethyl)glycinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.08
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 1
• LogD (pH = 5.5): -4.182788
• LogD (pH = 7.4): -1.075563
• Log P: 2.1576164
• Molar Refractivity: 114.7722 cm^3
• Polarizability: 44.595295 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4