1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 619431
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H24N4OS/c1-13-10-16(11-14(2)20-13)21-6-8-22(9-7-21)18(23)5-4-17-15(3)19-12-24-17/h10-12H,4-9H2,1-3H3
• InChIKey: ZKESLFFSGKNZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50985456
• LogD (pH = 7.4): -0.21019562
• Log P: 1.4018824
• 摩尔折射率: 96.8949 cm^3
• 极化性: 36.602364 Å^3
• 极化表面积: 49.33 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: 1.77
• LOG S: -3.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4