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

• ChemBase编号: 567069
• 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)c1ccc(N2CCCC2)cc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C22H28N4O/c1-17-15-21(16-18(2)23-17)25-11-13-26(14-12-25)22(27)19-5-7-20(8-6-19)24-9-3-4-10-24/h5-8,15-16H,3-4,9-14H2,1-2H3
• InChIKey: NOFOPYIGRKUGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6514143
• LogD (pH = 7.4): 0.9562439
• Log P: 2.5683873
• 摩尔折射率: 110.4741 cm^3
• 极化性: 40.934204 Å^3
• 极化表面积: 39.68 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: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3