3-fluoro-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

• ChemBase编号: 449842
• 分子式: C24H27FN2O
• 平均质量: 378.4823832
• 单一同位素质量: 378.21074171
• SMILES: N(C(=O)c1cc(F)ccc1)(C1c2c(CCC1)cccc2)CC1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)CN(C(=O)c1cccc(c1)F)C1CCCc2c1cccc2
• InChI: InChI=1S/C24H27FN2O/c1-26-14-12-18(13-15-26)17-27(24(28)20-8-4-9-21(25)16-20)23-11-5-7-19-6-2-3-10-22(19)23/h2-4,6,8-10,12,16,23H,5,7,11,13-15,17H2,1H3
• InChIKey: HHFYMPSCWLWGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• IUPAC传统名: 3-fluoro-N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• 别名: 3-fluoro-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6374159
• LogD (pH = 7.4): 3.4006255
• Log P: 4.442895
• 摩尔折射率: 112.8287 cm^3
• 极化性: 42.408813 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.82
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4