N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase ID: 469155
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N(C(=O)CN1CCN(CCC1)C)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-19-8-6-11-23-21(19)17-26(16-20-9-4-3-5-10-20)22(27)18-25-13-7-12-24(2)14-15-25/h3-6,8-11H,7,12-18H2,1-2H3
• InChIKey: AAMJWLSRPQLVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC Traditional name: N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide
• Synonyms: N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0012667
• LogD (pH = 7.4): 0.7913193
• Log P: 2.0418086
• Molar Refractivity: 110.1911 cm^3
• Polarizability: 42.75161 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -2.15
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6