1-(2,6-dimethylpyridin-4-yl)-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazine

• ChemBase编号: 731631
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1cc2c(cc1C)OCCO2)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C21H25N3O3/c1-14-10-19-20(27-9-8-26-19)13-18(14)21(25)24-6-4-23(5-7-24)17-11-15(2)22-16(3)12-17/h10-13H,4-9H2,1-3H3
• InChIKey: BQZUEBFDBQFZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16969621
• LogD (pH = 7.4): 0.469027
• Log P: 2.0810997
• 摩尔折射率: 104.5031 cm^3
• 极化性: 39.2393 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2