2-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}pyrazine

• ChemBase编号: 825376
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2nccnc2)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C18H23N3O/c1-22-17-8-6-15(7-9-17)4-5-16-3-2-12-21(14-16)18-13-19-10-11-20-18/h6-11,13,16H,2-5,12,14H2,1H3
• InChIKey: VDMRVLFQOQZEDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3208985
• LogD (pH = 7.4): 3.3210099
• Log P: 3.3210113
• 摩尔折射率: 88.8601 cm^3
• 极化性: 33.875015 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.5
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4