1-[2-(2,6-dioxo-1,3-diazinan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 370011
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CN1C(=O)CCNC1=O)c1ccccc1
• InChI: InChI=1S/C18H20N4O3/c19-13-18(14-4-2-1-3-5-14)7-10-21(11-8-18)16(24)12-22-15(23)6-9-20-17(22)25/h1-5H,6-12H2,(H,20,25)
• InChIKey: ZGEXOWVFHNSTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,6-dioxo-1,3-diazinan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(2,6-dioxo-1,3-diazinan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(2,6-dioxotetrahydropyrimidin-1(2H)-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.508041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.050261095
• LogD (pH = 7.4): -0.0502644
• Log P: -0.050261054
• 摩尔折射率: 90.2996 cm^3
• 极化性: 34.48428 Å^3
• 极化表面积: 93.51 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: 1
• Log P: -0.8
• LOG S: -2.57
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 3