N,N-dimethyl-3-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]aniline

• ChemBase编号: 445191
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccc(c1)N(C)C)N1CCCC1
• InChI: InChI=1S/C18H26N4O2/c1-20(2)15-7-5-6-14(12-15)17(23)22-11-8-19-13-16(22)18(24)21-9-3-4-10-21/h5-7,12,16,19H,3-4,8-11,13H2,1-2H3
• InChIKey: KNFYWCILDNAPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}aniline

理论计算性质

JChem

• Acid pKa: 16.839092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9992162
• LogD (pH = 7.4): 0.41316825
• Log P: 0.5795003
• 摩尔折射率: 95.1003 cm^3
• 极化性: 35.838795 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.12
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3