3-cyano-5-fluoro-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 650250
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)NCC1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)CNC(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C17H22FN3O2/c1-23-6-5-21-4-2-3-13(12-21)11-20-17(22)15-7-14(10-19)8-16(18)9-15/h7-9,13H,2-6,11-12H2,1H3,(H,20,22)
• InChIKey: BMBWXEVAQZDVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}benzamide
• 别名: 3-cyano-5-fluoro-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.796769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5489783
• LogD (pH = 7.4): 0.13176017
• Log P: 1.5283484
• 摩尔折射率: 87.1849 cm^3
• 极化性: 32.744095 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.74
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 6