3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperidine

• ChemBase编号: 394484
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)F
• InChI: InChI=1S/C19H21F2N3O3/c1-19(10-13-3-4-15-16(9-13)27-12-26-15)6-2-7-23(11-19)17(25)14-5-8-24(22-14)18(20)21/h3-5,8-9,18H,2,6-7,10-12H2,1H3
• InChIKey: DDXBAXOBLKOGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8066525
• LogD (pH = 7.4): 3.8066528
• Log P: 3.8066528
• 摩尔折射率: 104.9447 cm^3
• 极化性: 35.587788 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.07
• LOG S: -5.19
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4