1-[2-(3,5-dimethoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 600671
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(C(=O)NCc2cnccc2)CNCC1)C(=O)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CC(=O)N1CCNCC1C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H26N4O4/c1-28-17-8-16(9-18(11-17)29-2)10-20(26)25-7-6-23-14-19(25)21(27)24-13-15-4-3-5-22-12-15/h3-5,8-9,11-12,19,23H,6-7,10,13-14H2,1-2H3,(H,24,27)
• InChIKey: ZJDBNZRCJYETJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[2-(3,5-dimethoxyphenyl)acetyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(3,5-dimethoxyphenyl)acetyl]-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.543054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6317377
• LogD (pH = 7.4): -0.15407777
• Log P: 0.013606472
• 摩尔折射率: 107.6675 cm^3
• 极化性: 42.018574 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.11
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7