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

• ChemBase编号: 357886
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: N1(C(=O)CCC(C(=O)N(CCN(CC)CC)CC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)CCN(CC)CC
• InChI: InChI=1S/C22H34FN3O2/c1-4-24(5-2)14-15-25(6-3)22(28)19-10-11-21(27)26(17-19)13-12-18-8-7-9-20(23)16-18/h7-9,16,19H,4-6,10-15,17H2,1-3H3
• InChIKey: UBSQWIMCUFLHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[2-(3-fluorophenyl)ethyl]-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): -0.85483223
• LogD (pH = 7.4): 0.73242635
• Log P: 2.3526015
• 摩尔折射率: 111.306 cm^3
• 极化性: 42.663235 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6