1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(pyridin-3-yl)piperazine

• ChemBase编号: 543960
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(c2cnccc2)CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N3O2/c1-2-16(13-19-5-1)21-8-6-20(7-9-21)14-15-3-4-17-18(12-15)23-11-10-22-17/h1-5,12-13H,6-11,14H2
• InChIKey: ZAKQTLPGFGXLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(pyridin-3-yl)piperazine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14322592
• LogD (pH = 7.4): 1.7485864
• Log P: 1.9483424
• 摩尔折射率: 89.9498 cm^3
• 极化性: 34.472023 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.08
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3