2-methoxy-3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrazine

• ChemBase编号: 543164
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(N2CCC(CC2)CCn2nccc2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C15H21N5O/c1-21-15-14(16-7-8-17-15)19-10-3-13(4-11-19)5-12-20-9-2-6-18-20/h2,6-9,13H,3-5,10-12H2,1H3
• InChIKey: RAYQLJIYCDYSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-methoxy-3-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyrazine
• 别名: 2-methoxy-3-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7419572
• LogD (pH = 7.4): 1.7421445
• Log P: 1.7421468
• 摩尔折射率: 93.1834 cm^3
• 极化性: 30.692938 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.45
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5