4-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 583371
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C18H27FN4O2/c1-4-20-18(25)23-11-9-13(10-12-23)21-17(24)16(22(2)3)14-7-5-6-8-15(14)19/h5-8,13,16H,4,9-12H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: SDDJJNOHEYHNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]-N-ethylpiperidine-1-carboxamide
• 别名: 4-{[(dimethylamino)(2-fluorophenyl)acetyl]amino}-N-ethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.184799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14478734
• LogD (pH = 7.4): 0.6357978
• Log P: 0.6646565
• 摩尔折射率: 95.4102 cm^3
• 极化性: 36.45912 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.65
• LOG S: -3.16
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5