methyl 5-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-5-oxopentanoate

• ChemBase编号: 483714
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H25N3O3/c1-13-11-15(12-14(2)18-13)19-7-9-20(10-8-19)16(21)5-4-6-17(22)23-3/h11-12H,4-10H2,1-3H3
• InChIKey: KUVNIDLIXBDXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2957066
• LogD (pH = 7.4): -0.9963768
• Log P: 0.61569697
• 摩尔折射率: 88.0974 cm^3
• 极化性: 33.77639 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.68
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6