2,2-difluoro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 720333
• 分子式: C17H20F2N2O3
• 平均质量: 338.3491064
• 单一同位素质量: 338.14419895
• SMILES: C1(Oc2c(O1)ccc(C(=O)NC(CC1=CCCN(C1)C)C)c2)(F)F
• Canonical SMILES: CN1CCC=C(C1)CC(NC(=O)c1ccc2c(c1)OC(O2)(F)F)C
• InChI: InChI=1S/C17H20F2N2O3/c1-11(8-12-4-3-7-21(2)10-12)20-16(22)13-5-6-14-15(9-13)24-17(18,19)23-14/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,20,22)
• InChIKey: YXGOMSXGPCCCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: 2,2-difluoro-N-[1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)propan-2-yl]-1,3-benzodioxole-5-carboxamide
• 别名: 2,2-difluoro-N-[1-methyl-2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0020811523
• LogD (pH = 7.4): 1.6736808
• Log P: 3.0844648
• 摩尔折射率: 83.9318 cm^3
• 极化性: 32.269123 Å^3
• 极化表面积: 50.8 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: 3.58
• LOG S: -4.72
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4