3-(4-cyclohexylpiperazine-1-carbonyl)-6-(2,5-dimethoxyphenyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 833669
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(c(nc(c2c(ccc(c2)OC)OC)cc1)N(C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1c1ccc(c(n1)N(C)C)C(=O)N1CCN(CC1)C1CCCCC1)OC
• InChI: InChI=1S/C26H36N4O3/c1-28(2)25-21(11-12-23(27-25)22-18-20(32-3)10-13-24(22)33-4)26(31)30-16-14-29(15-17-30)19-8-6-5-7-9-19/h10-13,18-19H,5-9,14-17H2,1-4H3
• InChIKey: KCNYWXCWPXCVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclohexylpiperazine-1-carbonyl)-6-(2,5-dimethoxyphenyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 3-(4-cyclohexylpiperazine-1-carbonyl)-6-(2,5-dimethoxyphenyl)-N,N-dimethylpyridin-2-amine
• 别名: 3-[(4-cyclohexyl-1-piperazinyl)carbonyl]-6-(2,5-dimethoxyphenyl)-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7058793
• LogD (pH = 7.4): 3.4674451
• Log P: 4.1201906
• 摩尔折射率: 132.2699 cm^3
• 极化性: 51.56399 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.17
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 3