4-(4-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 414767
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CN(C(=O)CN2[C@@H](CCC[C@@H]2C)C)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C20H26N4O2/c1-15-4-3-5-16(2)24(15)14-19(25)22-10-11-23(20(26)13-22)18-8-6-17(12-21)7-9-18/h6-9,15-16H,3-5,10-11,13-14H2,1-2H3/t15-,16+
• InChIKey: QAIDNSKOGAUMLB-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(4-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 4-(4-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]acetyl}-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.299448
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93600154
• LogD (pH = 7.4): 0.8172198
• Log P: 1.453001
• 摩尔折射率: 99.8983 cm^3
• 极化性: 38.573627 Å^3
• 极化表面积: 67.65 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: 0
• Log P: 2.74
• LOG S: -4.39
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 3