4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-1-[2-(pyrrolidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 864876
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCN1CCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1CCN(C1)CCN1CCC(=CC1)c1cnn(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H28N4O2/c1-2-8-24(7-1)11-12-25-9-5-18(6-10-25)19-16-23-26(17-19)20-3-4-21-22(15-20)28-14-13-27-21/h3-5,15-17H,1-2,6-14H2
• InChIKey: ARYGVJJGPRFFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-1-[2-(pyrrolidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]-1-[2-(pyrrolidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-1-(2-pyrrolidin-1-ylethyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1814508
• LogD (pH = 7.4): 0.11169226
• Log P: 2.373813
• 摩尔折射率: 112.3489 cm^3
• 极化性: 43.403675 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.43
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5