methyl 2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 585182
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(N2C(CN(c3ccc(cc3)OC)CC2)C)c(C(=O)OC)cccn1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)c1ncccc1C(=O)OC
• InChI: InChI=1S/C19H23N3O3/c1-14-13-21(15-6-8-16(24-2)9-7-15)11-12-22(14)18-17(19(23)25-3)5-4-10-20-18/h4-10,14H,11-13H2,1-3H3
• InChIKey: FNLKUGCDABRPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-3-carboxylate
• 别名: methyl 2-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3824713
• LogD (pH = 7.4): 3.457659
• Log P: 3.4586952
• 摩尔折射率: 98.0991 cm^3
• 极化性: 36.725815 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.99
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5