[2-({1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}oxy)ethyl]dimethylamine

• ChemBase编号: 664880
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(CC1)OCCN(C)C)c1ccc(cc1)F
• Canonical SMILES: CN(CCOC1CCN(CC1)C(=O)C1(CC1(C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H31FN2O2/c1-20(2)15-21(20,16-5-7-17(22)8-6-16)19(25)24-11-9-18(10-12-24)26-14-13-23(3)4/h5-8,18H,9-15H2,1-4H3
• InChIKey: RRFXEOUOSNZCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• IUPAC传统名: [2-({1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• 别名: 2-[(1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}piperidin-4-yl)oxy]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5327502
• LogD (pH = 7.4): 1.1172836
• Log P: 2.596277
• 摩尔折射率: 101.9892 cm^3
• 极化性: 39.57201 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6