1-[(6-methoxypyridin-3-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 607315
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(Cc2cnc(cc2)OC)CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H22N4O/c1-22-17-6-5-15(12-19-17)13-20-8-10-21(11-9-20)14-16-4-2-3-7-18-16/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: BFXPLRNKFYOJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06186074
• LogD (pH = 7.4): 1.386227
• Log P: 1.5691485
• 摩尔折射率: 87.2041 cm^3
• 极化性: 34.020065 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: 0.53
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5