2-ethyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 732335
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C17H20N4O/c1-2-16-19-11-15(12-20-16)17(22)21-9-5-14(6-10-21)13-3-7-18-8-4-13/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3
• InChIKey: VGOFJSDPPOMNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrimidine
• 别名: 2-ethyl-5-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.363063
• LogD (pH = 7.4): 1.4774344
• Log P: 1.4791628
• 摩尔折射率: 85.4741 cm^3
• 极化性: 32.154194 Å^3
• 极化表面积: 58.98 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: 0.29
• LOG S: -1.62
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3