1-(1-ethylpyrrolidine-3-carbonyl)-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 440147
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C1CN(CC1)CC)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: CCN1CCC(C1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H27N3O3/c1-3-20-9-8-16(14-20)19(24)22-12-10-21(11-13-22)18(23)15-4-6-17(25-2)7-5-15/h4-7,16H,3,8-14H2,1-2H3
• InChIKey: WXBHOFUCPPKYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpyrrolidine-3-carbonyl)-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(1-ethylpyrrolidine-3-carbonyl)-4-(4-methoxybenzoyl)piperazine
• 别名: 1-[(1-ethyl-3-pyrrolidinyl)carbonyl]-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.617348
• LogD (pH = 7.4): -1.2627541
• Log P: 0.74235344
• 摩尔折射率: 97.4342 cm^3
• 极化性: 37.22016 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4