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

• ChemBase编号: 573785
• 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)COC)CCC1)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C19H25N5O3/c1-27-14-18(25)24-6-2-3-16(13-24)19(26)23-9-7-22(8-10-23)17-5-4-15(11-20)12-21-17/h4-5,12,16H,2-3,6-10,13-14H2,1H3
• InChIKey: BOEILVSNVGUVHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.083051026
• LogD (pH = 7.4): 0.083485425
• Log P: 0.08349096
• 摩尔折射率: 100.983 cm^3
• 极化性: 38.04457 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.59
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4