1-{[2-(2-methoxypyridin-3-yl)phenyl]methyl}piperazine

• ChemBase编号: 679516
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c2c(nccc2)OC)c(CN2CCNCC2)cccc1
• Canonical SMILES: COc1ncccc1c1ccccc1CN1CCNCC1
• InChI: InChI=1S/C17H21N3O/c1-21-17-16(7-4-8-19-17)15-6-3-2-5-14(15)13-20-11-9-18-10-12-20/h2-8,18H,9-13H2,1H3
• InChIKey: KUEMEYCEAZZYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-methoxypyridin-3-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-{[2-(2-methoxypyridin-3-yl)phenyl]methyl}piperazine
• 别名: 1-[2-(2-methoxypyridin-3-yl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9657336
• LogD (pH = 7.4): 0.3762485
• Log P: 2.2450535
• 摩尔折射率: 85.1121 cm^3
• 极化性: 34.499283 Å^3
• 极化表面积: 37.39 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.11
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 4