N-[1-(4-methylbenzoyl)piperidin-4-yl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 776036
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NC1CCN(C(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NC1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O4/c1-12-2-4-13(5-3-12)18(26)23-10-8-14(9-11-23)20-17(25)15-6-7-16(24)22-19(27)21-15/h2-5,14-15H,6-11H2,1H3,(H,20,25)(H2,21,22,24,27)
• InChIKey: JXALCDRJDOZRHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.447201
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.19657785
• LogD (pH = 7.4): -0.1966157
• Log P: -0.19657719
• 摩尔折射率: 98.4833 cm^3
• 极化性: 37.426655 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.65
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 3