2-{1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 840267
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(N1CCC(CC(=O)NC)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C18H26FN3O2/c1-20-16(23)12-13-8-10-22(11-9-13)18(24)17(21(2)3)14-4-6-15(19)7-5-14/h4-7,13,17H,8-12H2,1-3H3,(H,20,23)
• InChIKey: YVWUITMZAWQEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-{1-[(dimethylamino)(4-fluorophenyl)acetyl]-4-piperidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.576155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5011474
• LogD (pH = 7.4): 0.9025761
• Log P: 1.0661392
• 摩尔折射率: 91.9385 cm^3
• 极化性: 35.309765 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5