2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 592656
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)OCO2)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H23N3O4/c1-14-4-3-7-21-19(14)22-8-10-23(11-9-22)20(24)15(2)27-16-5-6-17-18(12-16)26-13-25-17/h3-7,12,15H,8-11,13H2,1-2H3
• InChIKey: OGLRTPBEPVXPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[2-(1,3-benzodioxol-5-yloxy)propanoyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 17.268017
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5952609
• LogD (pH = 7.4): 2.6393435
• Log P: 2.7544115
• 摩尔折射率: 100.2286 cm^3
• 极化性: 38.46366 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4