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

• ChemBase编号: 519645
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(CC1)OCCN(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC(CC1)OCCN(C)C
• InChI: InChI=1S/C22H34N2O3/c1-21(2)16-22(21,17-6-8-18(26-5)9-7-17)20(25)24-12-10-19(11-13-24)27-15-14-23(3)4/h6-9,19H,10-16H2,1-5H3
• InChIKey: BAWHJVDRPKDJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8331234
• LogD (pH = 7.4): 0.8169103
• Log P: 2.295904
• 摩尔折射率: 108.236 cm^3
• 极化性: 42.43508 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.78
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7