1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 751185
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(c2cc(nc(c2)C)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)19-21-6-7-25(19)17(5)20(26)24-10-8-23(9-11-24)18-12-15(3)22-16(4)13-18/h6-7,12-14,17H,8-11H2,1-5H3
• InChIKey: YUPJUXUSPGDHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.94658643
• LogD (pH = 7.4): 0.17081943
• Log P: 1.9155035
• 摩尔折射率: 103.3204 cm^3
• 极化性: 39.319134 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4