1-(2,6-dimethylpyridin-4-yl)-4-(2,4,5-trimethylbenzoyl)piperazine

• ChemBase编号: 445720
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(c1cc(c(cc1C)C)C)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C21H27N3O/c1-14-10-16(3)20(11-15(14)2)21(25)24-8-6-23(7-9-24)19-12-17(4)22-18(5)13-19/h10-13H,6-9H2,1-5H3
• InChIKey: HNSNLORNWNIAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(2,4,5-trimethylbenzoyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(2,4,5-trimethylbenzoyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-(2,4,5-trimethylbenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6834065
• LogD (pH = 7.4): 1.9827373
• Log P: 3.59481
• 摩尔折射率: 103.6281 cm^3
• 极化性: 38.45512 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -5.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2