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

• ChemBase编号: 753094
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)N1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C1CCC(=O)NC(=O)N1)CCc1ccccc1
• InChI: InChI=1S/C20H28N4O3/c1-23-12-10-16(11-13-23)24(14-9-15-5-3-2-4-6-15)19(26)17-7-8-18(25)22-20(27)21-17/h2-6,16-17H,7-14H2,1H3,(H2,21,22,25,27)
• InChIKey: GKCVYQUVFZZQSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.631607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3995695
• LogD (pH = 7.4): -0.64259255
• Log P: 0.44574302
• 摩尔折射率: 102.7647 cm^3
• 极化性: 39.817795 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5