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

• ChemBase编号: 592392
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide
• 别名: N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.639259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2704792
• LogD (pH = 7.4): -0.65595675
• Log P: 0.90634376
• 摩尔折射率: 107.5827 cm^3
• 极化性: 41.655785 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.32
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6