3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(cyclohexylmethyl)piperazin-2-one

• ChemBase编号: 586453
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C20H34N4O3/c1-16(25)22-9-5-10-23(13-12-22)19(26)14-18-20(27)21-8-11-24(18)15-17-6-3-2-4-7-17/h17-18H,2-15H2,1H3,(H,21,27)
• InChIKey: AOJPSTLFDVJECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(cyclohexylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(cyclohexylmethyl)piperazin-2-one
• 别名: 3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-(cyclohexylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.246382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4455652
• LogD (pH = 7.4): -0.74229836
• Log P: -0.27101994
• 摩尔折射率: 103.8992 cm^3
• 极化性: 40.554977 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -0.39
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4