1-(5-chloropyridin-2-yl)-4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 532310
• 分子式: C21H21ClN6O3
• 平均质量: 440.88284
• 单一同位素质量: 440.13636624
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H21ClN6O3/c22-15-5-6-20(23-11-15)26-7-9-27(10-8-26)21(29)17-13-28(25-24-17)12-16-14-30-18-3-1-2-4-19(18)31-16/h1-6,11,13,16H,7-10,12,14H2
• InChIKey: SOZIULVMOVLBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7655513
• LogD (pH = 7.4): 2.797341
• Log P: 2.7977629
• 摩尔折射率: 126.0448 cm^3
• 极化性: 43.20947 Å^3
• 极化表面积: 85.61 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: 7
• 质子供体: 0
• Log P: 1.35
• LOG S: -5.33
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4