2-methyl-1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-1,4-diazepan-5-one

• ChemBase编号: 756378
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)CCN1CCN(CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-16-4-3-5-18(14-16)23-12-10-22(11-13-23)8-7-20(26)24-9-6-19(25)21-15-17(24)2/h3-5,14,17H,6-13,15H2,1-2H3,(H,21,25)
• InChIKey: RGOQTQQEEQNOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.639233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3577529
• LogD (pH = 7.4): 0.41246742
• Log P: 1.1740158
• 摩尔折射率: 103.9302 cm^3
• 极化性: 39.65999 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.51
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4