1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 725889
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(CC(N(Cc2ncc(cc2)CC)CC1)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N3O/c1-4-17-5-6-18(21-13-17)15-22-11-12-23(14-16(22)2)19-7-9-20(24-3)10-8-19/h5-10,13,16H,4,11-12,14-15H2,1-3H3
• InChIKey: PANQMHXRVTUDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2985349
• LogD (pH = 7.4): 3.6083913
• Log P: 3.7335756
• 摩尔折射率: 98.9944 cm^3
• 极化性: 38.150455 Å^3
• 极化表面积: 28.6 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: 3.1
• LOG S: -1.91
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5