4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 788288
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H27FN2O2/c1-21(2)18(23)11-12-19(24)22-13-5-6-15(14-22)9-10-16-7-3-4-8-17(16)20/h3-4,7-8,15H,5-6,9-14H2,1-2H3
• InChIKey: GGHJNYHMHWSZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• 别名: 4-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.263318
• LogD (pH = 7.4): 2.2633183
• Log P: 2.2633183
• 摩尔折射率: 92.8952 cm^3
• 极化性: 35.54839 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6