1-(2,6-dimethylpyridin-4-yl)-4-[3-(pyrrolidin-3-yl)benzoyl]piperazine

• ChemBase编号: 659415
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1cc(C2CNCC2)ccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1cccc(c1)C1CNCC1
• InChI: InChI=1S/C22H28N4O/c1-16-12-21(13-17(2)24-16)25-8-10-26(11-9-25)22(27)19-5-3-4-18(14-19)20-6-7-23-15-20/h3-5,12-14,20,23H,6-11,15H2,1-2H3
• InChIKey: CGNVWGPCLQNWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[3-(pyrrolidin-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[3-(pyrrolidin-3-yl)benzoyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(3-pyrrolidinyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3571763
• LogD (pH = 7.4): -2.8578026
• Log P: 1.7929959
• 摩尔折射率: 109.2475 cm^3
• 极化性: 41.245117 Å^3
• 极化表面积: 48.47 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: 1.02
• LOG S: -2.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3