1-(2,6-dimethylpyridin-4-yl)-4-(pyrrolidin-3-ylmethyl)piperazine

• ChemBase编号: 829176
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1(c2cc(nc(c2)C)C)CCN(CC2CNCC2)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)CC1CCNC1
• InChI: InChI=1S/C16H26N4/c1-13-9-16(10-14(2)18-13)20-7-5-19(6-8-20)12-15-3-4-17-11-15/h9-10,15,17H,3-8,11-12H2,1-2H3
• InChIKey: AOAGKSJTTSTKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(pyrrolidin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(pyrrolidin-3-ylmethyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-(3-pyrrolidinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.0927815
• LogD (pH = 7.4): -4.282994
• Log P: 0.6748242
• 摩尔折射率: 83.8374 cm^3
• 极化性: 32.276154 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.57
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 3