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

• ChemBase编号: 458853
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-11-16(12-15(2)21-14)22-7-9-23(10-8-22)20(24)19-13-25-17-5-3-4-6-18(17)26-19/h3-6,11-12,19H,7-10,13H2,1-2H3
• InChIKey: ZWQKUAKQPPDMFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.61
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.15

JChem

• 摩尔折射率: 98.0356 cm^3
• 极化性: 37.69263 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
• Acid pKa: 12.670367
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3113684
• LogD (pH = 7.4): -0.012040887
• Log P: 1.6000352