N-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 851968
• 分子式: C18H20F2N4O3
• 平均质量: 378.3732064
• 单一同位素质量: 378.15034696
• SMILES: C1(Oc2c(O1)cccc2NC(=O)N1CCC(CC1)CCn1nccc1)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Nc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C18H20F2N4O3/c19-18(20)26-15-4-1-3-14(16(15)27-18)22-17(25)23-10-5-13(6-11-23)7-12-24-9-2-8-21-24/h1-4,8-9,13H,5-7,10-12H2,(H,22,25)
• InChIKey: BOYMPRQVFDFBRX-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-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.516666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4055624
• LogD (pH = 7.4): 3.4056656
• Log P: 3.4056988
• 摩尔折射率: 103.1483 cm^3
• 极化性: 35.04654 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.86
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4