1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 546374
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-2-13-11-20-21-18(13)14-7-9-22(10-8-14)19(23)17-12-24-15-5-3-4-6-16(15)25-17/h3-6,11,14,17H,2,7-10,12H2,1H3,(H,20,21)
• InChIKey: HZOGRKGRJQFQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.688322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1920004
• LogD (pH = 7.4): 2.1921341
• Log P: 2.1921382
• 摩尔折射率: 94.5306 cm^3
• 极化性: 36.18391 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.65
• LOG S: -3.95
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3