2-(pyrrolidine-1-carbonyl)-1-(2,3,4-trimethoxybenzoyl)piperazine

• ChemBase编号: 620976
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)OC)OC)C(C(=O)N2CCCC2)CNCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCNCC1C(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O5/c1-25-15-7-6-13(16(26-2)17(15)27-3)18(23)22-11-8-20-12-14(22)19(24)21-9-4-5-10-21/h6-7,14,20H,4-5,8-12H2,1-3H3
• InChIKey: RDGUXENAPDIVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidine-1-carbonyl)-1-(2,3,4-trimethoxybenzoyl)piperazine
• IUPAC传统名: 2-(pyrrolidine-1-carbonyl)-1-(2,3,4-trimethoxybenzoyl)piperazine
• 别名: 2-(1-pyrrolidinylcarbonyl)-1-(2,3,4-trimethoxybenzoyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.839037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5730755
• LogD (pH = 7.4): -0.16779773
• Log P: -0.0015573333
• 摩尔折射率: 100.0613 cm^3
• 极化性: 38.62885 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.87
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5