N-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 405566
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: C1(Oc2c(O1)cccc2NC(=O)N1CCN(c2c(cncc2)C)CC1)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1C)Nc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C18H18F2N4O3/c1-12-11-21-6-5-14(12)23-7-9-24(10-8-23)17(25)22-13-3-2-4-15-16(13)27-18(19,20)26-15/h2-6,11H,7-10H2,1H3,(H,22,25)
• InChIKey: NVLPKUUNNNVRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(3-methylpyridin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.508738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3902848
• LogD (pH = 7.4): 2.451864
• Log P: 3.3747294
• 摩尔折射率: 92.6608 cm^3
• 极化性: 34.785946 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.65
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 2