4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 679978
• 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(F)cccc2F)CCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H26F2N2O2/c1-22(2)18(24)10-11-19(25)23-12-4-5-14(13-23)8-9-15-16(20)6-3-7-17(15)21/h3,6-7,14H,4-5,8-13H2,1-2H3
• InChIKey: ZTINAJSUILDFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethyl-4-oxobutanamide
• 别名: 4-{3-[2-(2,6-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: 35.26691 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: -3.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6