N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 464292
• 分子式: C17H18F2N4O3
• 平均质量: 364.3466264
• 单一同位素质量: 364.1346969
• SMILES: C1(Oc2c(O1)ccc(NC(=O)N1CCC(c3n[nH]cc3C)CC1)c2)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C17H18F2N4O3/c1-10-9-20-22-15(10)11-4-6-23(7-5-11)16(24)21-12-2-3-13-14(8-12)26-17(18,19)25-13/h2-3,8-9,11H,4-7H2,1H3,(H,20,22)(H,21,24)
• InChIKey: WVPGGCNYXCOYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.292796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5593352
• LogD (pH = 7.4): 3.5594168
• Log P: 3.5594184
• 摩尔折射率: 88.3442 cm^3
• 极化性: 33.22856 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 3.55
• LOG S: -4.89
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 2