N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide

• ChemBase ID: 592392
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)C1CCC(=O)NC(=O)N1)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O3/c1-24-12-9-17(10-13-24)15-25(14-11-16-5-3-2-4-6-16)20(27)18-7-8-19(26)23-21(28)22-18/h2-6,17-18H,7-15H2,1H3,(H2,22,23,26,28)
• InChIKey: DDEHFTIJQPOSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide
• Synonyms: N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.639259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2704792
• LogD (pH = 7.4): -0.65595675
• Log P: 0.90634376
• Molar Refractivity: 107.5827 cm^3
• Polarizability: 41.655785 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -3.32
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6