1-(2-ethylphenyl)-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperazine

• ChemBase编号: 503836
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(C1CN(CC1)CCOC)N1CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCN(CC1)c1ccccc1CC
• InChI: InChI=1S/C20H31N3O2/c1-3-17-6-4-5-7-19(17)22-10-12-23(13-11-22)20(24)18-8-9-21(16-18)14-15-25-2/h4-7,18H,3,8-16H2,1-2H3
• InChIKey: VBZDRHSYSQAJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylphenyl)-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperazine
• IUPAC传统名: 1-(2-ethylphenyl)-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperazine
• 别名: 1-(2-ethylphenyl)-4-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9799341
• LogD (pH = 7.4): 0.57866454
• Log P: 2.2642827
• 摩尔折射率: 102.4649 cm^3
• 极化性: 39.142017 Å^3
• 极化表面积: 36.02 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: 1.94
• LOG S: -3.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6