N-[3-(dimethylcarbamoyl)-4-methoxyphenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 570178
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N(C)C)cc(NC(=O)N2CCN(CC2)c2cnccc2)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H25N5O3/c1-23(2)19(26)17-13-15(6-7-18(17)28-3)22-20(27)25-11-9-24(10-12-25)16-5-4-8-21-14-16/h4-8,13-14H,9-12H2,1-3H3,(H,22,27)
• InChIKey: ASIDEXHYIBURMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)-4-methoxyphenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)-4-methoxyphenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide
• 别名: N-{3-[(dimethylamino)carbonyl]-4-methoxyphenyl}-4-pyridin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.640836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6978777
• LogD (pH = 7.4): 0.979934
• Log P: 0.9856513
• 摩尔折射率: 109.1178 cm^3
• 极化性: 40.033806 Å^3
• 极化表面积: 78.01 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: 1
• Log P: -0.18
• LOG S: -3.15
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4