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

• ChemBase编号: 762578
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C19H26F2N2O2/c1-22(2)18(24)9-10-19(25)23-11-3-4-14(13-23)5-6-15-7-8-16(20)12-17(15)21/h7-8,12,14H,3-6,9-11,13H2,1-2H3
• InChIKey: HBYNDBPKLYDILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• 别名: 4-{3-[2-(2,4-difluorophenyl)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): 2.4060202
• LogD (pH = 7.4): 2.4060202
• Log P: 2.4060202
• 摩尔折射率: 93.1116 cm^3
• 极化性: 35.265182 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: 3.0
• LOG S: -3.6
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6