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

• ChemBase编号: 502174
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: C(=O)(CN1CC(CCc2cc(c(cc2)F)F)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)CCc1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C19H28F2N2O/c1-3-23(4-2)19(24)14-22-11-5-6-16(13-22)8-7-15-9-10-17(20)18(21)12-15/h9-10,12,16H,3-8,11,13-14H2,1-2H3
• InChIKey: PGNKMTHETVEYQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.76432294
• LogD (pH = 7.4): 2.5305328
• Log P: 3.5458624
• 摩尔折射率: 93.5289 cm^3
• 极化性: 35.522633 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7