2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 853696
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N2CCCCC2)nc(c2cc3c(OCCO3)cc2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)c1ccc2c(c1)OCCO2)N1CCCCC1
• InChI: InChI=1S/C18H19N3O3/c22-18(21-6-2-1-3-7-21)15-12-19-11-14(20-15)13-4-5-16-17(10-13)24-9-8-23-16/h4-5,10-12H,1-3,6-9H2
• InChIKey: LERJNDFWASUTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6183178
• LogD (pH = 7.4): 1.6183181
• Log P: 1.6183181
• 摩尔折射率: 88.1076 cm^3
• 极化性: 35.112984 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.76
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 2