4-(1-ethylpyrrolidine-3-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 540258
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(CN(C(=O)C2CN(CC2)CC)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: CCN1CCC(C1)C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C20H31N3O2/c1-5-21-11-10-16(14-21)19(24)22-12-13-23(20(2,3)15-22)17-8-6-7-9-18(17)25-4/h6-9,16H,5,10-15H2,1-4H3
• InChIKey: YJPCYRHTTPXVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpyrrolidine-3-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(1-ethylpyrrolidine-3-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(1-ethyl-3-pyrrolidinyl)carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1103834
• LogD (pH = 7.4): 0.2444462
• Log P: 2.2495565
• 摩尔折射率: 102.048 cm^3
• 极化性: 39.20435 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4