ethyl 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]piperidine-1-carboxylate

• ChemBase编号: 460639
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C18H26FN3O3/c1-4-25-18(24)22-10-8-15(9-11-22)20-17(23)16(21(2)3)13-6-5-7-14(19)12-13/h5-7,12,15-16H,4,8-11H2,1-3H3,(H,20,23)
• InChIKey: VQQLSGXYUXCIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(dimethylamino)(3-fluorophenyl)acetyl]amino}piperidine-1-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 2.07
• LOG S: -3.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 93.4604 cm^3
• 极化性: 36.030754 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.629656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.024443142
• LogD (pH = 7.4): 1.2733326
• Log P: 1.3938171