2-methyl-5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrazine

• ChemBase编号: 394888
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H20N4O2/c1-13-9-20-16(10-19-13)17(22)21-8-4-6-15(11-21)23-12-14-5-2-3-7-18-14/h2-3,5,7,9-10,15H,4,6,8,11-12H2,1H3
• InChIKey: VLSXQGSLTCGZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrazine
• IUPAC传统名: 2-methyl-5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrazine
• 别名: 2-methyl-5-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3518346
• LogD (pH = 7.4): 0.35987198
• Log P: 0.3599755
• 摩尔折射率: 85.0237 cm^3
• 极化性: 32.859947 Å^3
• 极化表面积: 68.21 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: 0.0
• LOG S: -1.49
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4