N-[2-(dimethylamino)ethyl]-N-ethyl-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 755369
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)CCC(C(=O)N(CCN(C)C)CC)C1)Cc1c(F)cccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C19H28FN3O2/c1-4-22(12-11-21(2)3)19(25)16-9-10-18(24)23(14-16)13-15-7-5-6-8-17(15)20/h5-8,16H,4,9-14H2,1-3H3
• InChIKey: DTTKRJRORKWSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5043658
• LogD (pH = 7.4): 0.25094557
• Log P: 1.3503245
• 摩尔折射率: 97.0538 cm^3
• 极化性: 37.14749 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7