N,N-dimethyl-3-[2-(morpholine-4-carbonyl)piperazine-1-carbonyl]aniline

• ChemBase编号: 656647
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(C(=O)N2CCOCC2)CNCC1)C(=O)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccc(c1)N(C)C)N1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c1-20(2)15-5-3-4-14(12-15)17(23)22-7-6-19-13-16(22)18(24)21-8-10-25-11-9-21/h3-5,12,16,19H,6-11,13H2,1-2H3
• InChIKey: CIZYEZKHNCLWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-(morpholine-4-carbonyl)piperazine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[2-(morpholine-4-carbonyl)piperazine-1-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[2-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}aniline

理论计算性质

JChem

• Acid pKa: 16.796152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6235132
• LogD (pH = 7.4): -0.21112937
• Log P: -0.044797596
• 摩尔折射率: 96.6338 cm^3
• 极化性: 36.548893 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3