3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethyl-6-(2-methylphenyl)pyridin-2-amine

• ChemBase编号: 438077
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(c(nc(c2c(C)cccc2)cc1)N(C)C)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1ccc(nc1N(C)C)c1ccccc1C
• InChI: InChI=1S/C26H30N4O2/c1-19-9-5-6-10-20(19)22-14-13-21(25(27-22)28(2)3)26(31)30-17-15-29(16-18-30)23-11-7-8-12-24(23)32-4/h5-14H,15-18H2,1-4H3
• InChIKey: CVVDCYZNJZWPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethyl-6-(2-methylphenyl)pyridin-2-amine
• IUPAC传统名: 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethyl-6-(2-methylphenyl)pyridin-2-amine
• 别名: 3-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}-N,N-dimethyl-6-(2-methylphenyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8480635
• LogD (pH = 7.4): 4.8826733
• Log P: 4.883133
• 摩尔折射率: 130.3322 cm^3
• 极化性: 49.712166 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.2
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3