1-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 483805
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(C(=O)N1CCC(C#N)(CC1)c1ccccc1)C1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-23-13-10-22-19(26)17(23)14-18(25)24-11-8-20(15-21,9-12-24)16-6-4-3-5-7-16/h3-7,17H,2,8-14H2,1H3,(H,22,26)
• InChIKey: ZSNOWPRAXXNBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[2-(1-ethyl-3-oxopiperazin-2-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(1-ethyl-3-oxo-2-piperazinyl)acetyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.263281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.571773
• LogD (pH = 7.4): 0.5783032
• Log P: 0.6584089
• 摩尔折射率: 99.6733 cm^3
• 极化性: 38.43865 Å^3
• 极化表面积: 76.44 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: 1.26
• LOG S: -2.27
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3