2-{4-[1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 515095
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(C1CN(C(=O)CC1)CCOC)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C19H25N5O3/c1-27-12-11-24-14-16(4-5-17(24)25)19(26)23-9-7-22(8-10-23)18-15(13-20)3-2-6-21-18/h2-3,6,16H,4-5,7-12,14H2,1H3
• InChIKey: PUZSUNSBNLRVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-(4-{[1-(2-methoxyethyl)-6-oxo-3-piperidinyl]carbonyl}-1-piperazinyl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.030964198
• LogD (pH = 7.4): 0.031831425
• Log P: 0.031842493
• 摩尔折射率: 100.9274 cm^3
• 极化性: 38.046455 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -3.15
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5