2,2-difluoro-N-[(1-propyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2H-1,3-benzodioxole-4-carboxamide

• ChemBase编号: 760157
• 分子式: C17H20F2N2O3
• 平均质量: 338.3491064
• 单一同位素质量: 338.14419895
• SMILES: C1(Oc2c(C(=O)NCC3=CCN(CC3)CCC)cccc2O1)(F)F
• Canonical SMILES: CCCN1CCC(=CC1)CNC(=O)c1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C17H20F2N2O3/c1-2-8-21-9-6-12(7-10-21)11-20-16(22)13-4-3-5-14-15(13)24-17(18,19)23-14/h3-6H,2,7-11H2,1H3,(H,20,22)
• InChIKey: NFOGWFDTROTYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-[(1-propyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2H-1,3-benzodioxole-4-carboxamide
• IUPAC传统名: 2,2-difluoro-N-[(1-propyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-1,3-benzodioxole-4-carboxamide
• 别名: 2,2-difluoro-N-[(1-propyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-1,3-benzodioxole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.471611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3489475E-4
• LogD (pH = 7.4): 1.530619
• Log P: 3.258559
• 摩尔折射率: 84.0306 cm^3
• 极化性: 32.27176 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.16
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5