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

• ChemBase编号: 425134
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(c2nc(ccc2)C)CCN(CC2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-15-5-4-8-19(20-15)22-11-9-21(10-12-22)13-16-14-23-17-6-2-3-7-18(17)24-16/h2-8,16H,9-14H2,1H3
• InChIKey: UZDQPZUYGBFPSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36328164
• LogD (pH = 7.4): 2.5973485
• Log P: 2.811185
• 摩尔折射率: 94.0014 cm^3
• 极化性: 36.242092 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: 2.72
• LOG S: -3.61
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3